(3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone

C123H175N21O8 — CID 158273066

IUPAC(3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCN(CCC)CC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C31H50N6O2.C31H41N5O2.C31H43N5O2.C30H41N5O2/c1-4-6-22(3)33-31-32-20-27-28(21-37(29(27)34-31)25-7-9-26(38)10-8-25)23-13-18-36(19-14-23)30(39)24-11-16-35(15-5-2)17-12-24;1-4-21-16-28(21)33-31-32-17-26-27(18-36(29(26)34-31)24-5-7-25(37)8-6-24)22-9-11-35(12-10-22)30(38)23-14-19(2)13-20(3)15-23;1-5-6-22(4)33-31-32-18-27-28(19-36(29(27)34-31)25-7-9-26(37)10-8-25)23-11-13-35(14-12-23)30(38)24-16-20(2)15-21(3)17-24;1-4-6-21(3)32-30-31-18-26-27(19-35(28(26)33-30)24-9-11-25(36)12-10-24)22-13-15-34(16-14-22)29(37)23-8-5-7-20(2)17-23/h20-26,38H,4-19H2,1-3H3,(H,32,33,34);13-15,17-18,21-22,24-25,28,37H,4-12,16H2,1-3H3,(H,32,33,34);15-19,22-23,25-26,37H,5-14H2,1-4H3,(H,32,33,34);5,7-8,17-19,21-22,24-25,36H,4,6,9-16H2,1-3H3,(H,31,32,33)/t22-,25?,26?;21-,24?,25?,28-;22-,25?,26?;21-,24?,25?/m0000/s1
InChIKeyGJGYKYIEFWLIBZ-VKJFUGGUSA-N
MW2075.89 g/mol
LogP23.07
Rot. Bonds29

About (3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone

(3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone (PubChem CID 158273066) has the molecular formula C123H175N21O8 and a molecular weight of 2075.89 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone
PubChem CID158273066
Molecular FormulaC123H175N21O8
Molecular Weight2075.89 g/mol
Exact Mass2074.39
IUPAC Name(3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCN(CCC)CC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C31H50N6O2.C31H41N5O2.C31H43N5O2.C30H41N5O2/c1-4-6-22(3)33-31-32-20-27-28(21-37(29(27)34-31)25-7-9-26(38)10-8-25)23-13-18-36(19-14-23)30(39)24-11-16-35(15-5-2)17-12-24;1-4-21-16-28(21)33-31-32-17-26-27(18-36(29(26)34-31)24-5-7-25(37)8-6-24)22-9-11-35(12-10-22)30(38)23-14-19(2)13-20(3)15-23;1-5-6-22(4)33-31-32-18-27-28(19-36(29(27)34-31)25-7-9-26(37)10-8-25)23-11-13-35(14-12-23)30(38)24-16-20(2)15-21(3)17-24;1-4-6-21(3)32-30-31-18-26-27(19-35(28(26)33-30)24-9-11-25(36)12-10-24)22-13-15-34(16-14-22)29(37)23-8-5-7-20(2)17-23/h20-26,38H,4-19H2,1-3H3,(H,32,33,34);13-15,17-18,21-22,24-25,28,37H,4-12,16H2,1-3H3,(H,32,33,34);15-19,22-23,25-26,37H,5-14H2,1-4H3,(H,32,33,34);5,7-8,17-19,21-22,24-25,36H,4,6,9-16H2,1-3H3,(H,31,32,33)/t22-,25?,26?;21-,24?,25?,28-;22-,25?,26?;21-,24?,25?/m0000/s1
InChIKeyGJGYKYIEFWLIBZ-VKJFUGGUSA-N
XLogP23.07
TPSA336.36 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds29
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002075.89
LogP ≤ 523.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze (3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone?
The IUPAC name of (3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone (CID 158273066) is (3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone.
What is the SMILES notation for (3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone?
The canonical SMILES for (3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCN(CCC)CC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of (3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone?
The InChIKey is GJGYKYIEFWLIBZ-VKJFUGGUSA-N. The full InChI is InChI=1S/C31H50N6O2.C31H41N5O2.C31H43N5O2.C30H41N5O2/c1-4-6-22(3)33-31-32-20-27-28(21-37(29(27)34-31)25-7-9-26(38)10-8-25)23-13-18-36(19-14-23)30(39)24-11-16-35(15-5-2)17-12-24;1-4-21-16-28(21)33-31-32-17-26-27(18-36(29(26)34-31)24-5-7-25(37)8-6-24)22-9-11-35(12-10-22)30(38)23-14-19(2)13-20(3)15-23;1-5-6-22(4)33-31-32-18-27-28(19-36(29(27)34-31)25-7-9-26(37)10-8-25)23-11-13-35(14-12-23)30(38)24-16-20(2)15-21(3)17-24;1-4-6-21(3)32-30-31-18-26-27(19-35(28(26)33-30)24-9-11-25(36)12-10-24)22-13-15-34(16-14-22)29(37)23-8-5-7-20(2)17-23/h20-26,38H,4-19H2,1-3H3,(H,32,33,34);13-15,17-18,21-22,24-25,28,37H,4-12,16H2,1-3H3,(H,32,33,34);15-19,22-23,25-26,37H,5-14H2,1-4H3,(H,32,33,34);5,7-8,17-19,21-22,24-25,36H,4,6,9-16H2,1-3H3,(H,31,32,33)/t22-,25?,26?;21-,24?,25?,28-;22-,25?,26?;21-,24?,25?/m0000/s1.
What are the key properties of (3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone?
(3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone has a molecular weight of 2075.89 g/mol, XLogP of 23.07, 29 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-[4-[2-[[(1S,2S)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-propylpiperidin-4-yl)methanone is sourced from PubChem (CID 158273066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).