4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone

C90H129F2N15O4 — CID 157252853

IUPAC4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn(C3CCC(C(F)F)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc(C)cc4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C32H43F2N5O.C30H41N5O2.C28H45N5O/c1-5-6-22(4)36-32-35-18-27-28(19-39(30(27)37-32)26-9-7-24(8-10-26)29(33)34)23-11-13-38(14-12-23)31(40)25-16-20(2)15-21(3)17-25;1-4-5-21(3)32-30-31-18-26-27(19-35(28(26)33-30)24-10-12-25(36)13-11-24)22-14-16-34(17-15-22)29(37)23-8-6-20(2)7-9-23;1-3-7-20(2)30-28-29-18-25-26(19-33(27(25)31-28)23-10-12-24(34)13-11-23)21-14-16-32(17-15-21)22-8-5-4-6-9-22/h15-19,22-24,26,29H,5-14H2,1-4H3,(H,35,36,37);6-9,18-19,21-22,24-25,36H,4-5,10-17H2,1-3H3,(H,31,32,33);18-24,34H,3-17H2,1-2H3,(H,29,30,31)/t22-,24?,26?;21-,24?,25?;20-,23?,24?/m000/s1
InChIKeyAWNPRQWHTDNXIK-SOVIAFFLSA-N
MW1523.12 g/mol
LogP19.52
Rot. Bonds22

About 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone

4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 157252853) has the molecular formula C90H129F2N15O4 and a molecular weight of 1523.12 g/mol. Its IUPAC name is 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
PubChem CID157252853
Molecular FormulaC90H129F2N15O4
Molecular Weight1523.12 g/mol
Exact Mass1522.03
IUPAC Name4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn(C3CCC(C(F)F)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc(C)cc4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C32H43F2N5O.C30H41N5O2.C28H45N5O/c1-5-6-22(4)36-32-35-18-27-28(19-39(30(27)37-32)26-9-7-24(8-10-26)29(33)34)23-11-13-38(14-12-23)31(40)25-16-20(2)15-21(3)17-25;1-4-5-21(3)32-30-31-18-26-27(19-35(28(26)33-30)24-10-12-25(36)13-11-24)22-14-16-34(17-15-22)29(37)23-8-6-20(2)7-9-23;1-3-7-20(2)30-28-29-18-25-26(19-33(27(25)31-28)23-10-12-24(34)13-11-23)21-14-16-32(17-15-21)22-8-5-4-6-9-22/h15-19,22-24,26,29H,5-14H2,1-4H3,(H,35,36,37);6-9,18-19,21-22,24-25,36H,4-5,10-17H2,1-3H3,(H,31,32,33);18-24,34H,3-17H2,1-2H3,(H,29,30,31)/t22-,24?,26?;21-,24?,25?;20-,23?,24?/m000/s1
InChIKeyAWNPRQWHTDNXIK-SOVIAFFLSA-N
XLogP19.52
TPSA212.54 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001523.12
LogP ≤ 519.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone (CID 157252853) is 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn(C3CCC(C(F)F)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc(C)cc4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is AWNPRQWHTDNXIK-SOVIAFFLSA-N. The full InChI is InChI=1S/C32H43F2N5O.C30H41N5O2.C28H45N5O/c1-5-6-22(4)36-32-35-18-27-28(19-39(30(27)37-32)26-9-7-24(8-10-26)29(33)34)23-11-13-38(14-12-23)31(40)25-16-20(2)15-21(3)17-25;1-4-5-21(3)32-30-31-18-26-27(19-35(28(26)33-30)24-10-12-25(36)13-11-24)22-14-16-34(17-15-22)29(37)23-8-6-20(2)7-9-23;1-3-7-20(2)30-28-29-18-25-26(19-33(27(25)31-28)23-10-12-24(34)13-11-23)21-14-16-32(17-15-21)22-8-5-4-6-9-22/h15-19,22-24,26,29H,5-14H2,1-4H3,(H,35,36,37);6-9,18-19,21-22,24-25,36H,4-5,10-17H2,1-3H3,(H,31,32,33);18-24,34H,3-17H2,1-2H3,(H,29,30,31)/t22-,24?,26?;21-,24?,25?;20-,23?,24?/m000/s1.
What are the key properties of 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone?
4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 1523.12 g/mol, XLogP of 19.52, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-cyclohexylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;[4-[7-[4-(difluoromethyl)cyclohexyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 157252853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).