(3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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

C94H127N15O6 — CID 158049883

IUPAC(3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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
SMILESCCC(CC)CNc1ncc2c(C3CCN(C(=O)c4cc(C)cc(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.CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C32H45N5O2.2C31H41N5O2/c1-5-23(6-2)18-33-32-34-19-28-29(20-37(30(28)35-32)26-7-9-27(38)10-8-26)24-11-13-36(14-12-24)31(39)25-16-21(3)15-22(4)17-25;2*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/h15-17,19-20,23-24,26-27,38H,5-14,18H2,1-4H3,(H,33,34,35);2*13-15,17-18,21-22,24-25,28,37H,4-12,16H2,1-3H3,(H,32,33,34)/t;2*21-,24?,25?,28-/m.10/s1
InChIKeyFJIRMFBQOGJBNA-FJSPSUROSA-N
MW1563.15 g/mol
LogP17.90
Rot. Bonds20

About (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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 (PubChem CID 158049883) has the molecular formula C94H127N15O6 and a molecular weight of 1563.15 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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
PubChem CID158049883
Molecular FormulaC94H127N15O6
Molecular Weight1563.15 g/mol
Exact Mass1562.01
IUPAC Name(3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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
SMILESCCC(CC)CNc1ncc2c(C3CCN(C(=O)c4cc(C)cc(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.CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C32H45N5O2.2C31H41N5O2/c1-5-23(6-2)18-33-32-34-19-28-29(20-37(30(28)35-32)26-7-9-27(38)10-8-26)24-11-13-36(14-12-24)31(39)25-16-21(3)15-22(4)17-25;2*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/h15-17,19-20,23-24,26-27,38H,5-14,18H2,1-4H3,(H,33,34,35);2*13-15,17-18,21-22,24-25,28,37H,4-12,16H2,1-3H3,(H,32,33,34)/t;2*21-,24?,25?,28-/m.10/s1
InChIKeyFJIRMFBQOGJBNA-FJSPSUROSA-N
XLogP17.90
TPSA249.84 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001563.15
LogP ≤ 517.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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?
The IUPAC name of (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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 (CID 158049883) is (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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.
What is the SMILES notation for (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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?
The canonical SMILES for (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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 is CCC(CC)CNc1ncc2c(C3CCN(C(=O)c4cc(C)cc(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.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-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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?
The InChIKey is FJIRMFBQOGJBNA-FJSPSUROSA-N. The full InChI is InChI=1S/C32H45N5O2.2C31H41N5O2/c1-5-23(6-2)18-33-32-34-19-28-29(20-37(30(28)35-32)26-7-9-27(38)10-8-26)24-11-13-36(14-12-24)31(39)25-16-21(3)15-22(4)17-25;2*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/h15-17,19-20,23-24,26-27,38H,5-14,18H2,1-4H3,(H,33,34,35);2*13-15,17-18,21-22,24-25,28,37H,4-12,16H2,1-3H3,(H,32,33,34)/t;2*21-,24?,25?,28-/m.10/s1.
What are the key properties of (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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 has a molecular weight of 1563.15 g/mol, XLogP of 17.90, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(3,5-dimethylphenyl)-[4-[2-[[(1R,2R)-2-ethylcyclopropyl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-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 is sourced from PubChem (CID 158049883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).