4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

C83H130N16O8S2 — CID 157260388

IUPAC4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)CCN(C)C)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@@H]1C[C@H]1Nc1ncc2c(C3CCN(S(=O)(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(S(=O)(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/2C28H43N5O3S.C27H44N6O2/c2*1-2-19-16-26(19)30-28-29-17-24-25(18-33(27(24)31-28)21-8-10-22(34)11-9-21)20-12-14-32(15-13-20)37(35,36)23-6-4-3-5-7-23;1-5-6-19(2)29-27-28-17-23-24(18-33(26(23)30-27)21-7-9-22(34)10-8-21)20-11-15-32(16-12-20)25(35)13-14-31(3)4/h2*17-23,26,34H,2-16H2,1H3,(H,29,30,31);17-22,34H,5-16H2,1-4H3,(H,28,29,30)/t2*19-,21?,22?,26-;19-,21?,22?/m100/s1
InChIKeyAXJQFUWVCPWWNE-WADXRECDSA-N
MW1544.19 g/mol
LogP14.08
Rot. Bonds23

About 4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 157260388) has the molecular formula C83H130N16O8S2 and a molecular weight of 1544.19 g/mol. Its IUPAC name is 4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
PubChem CID157260388
Molecular FormulaC83H130N16O8S2
Molecular Weight1544.19 g/mol
Exact Mass1542.97
IUPAC Name4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)CCN(C)C)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@@H]1C[C@H]1Nc1ncc2c(C3CCN(S(=O)(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(S(=O)(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/2C28H43N5O3S.C27H44N6O2/c2*1-2-19-16-26(19)30-28-29-17-24-25(18-33(27(24)31-28)21-8-10-22(34)11-9-21)20-12-14-32(15-13-20)37(35,36)23-6-4-3-5-7-23;1-5-6-19(2)29-27-28-17-23-24(18-33(26(23)30-27)21-7-9-22(34)10-8-21)20-11-15-32(16-12-20)25(35)13-14-31(3)4/h2*17-23,26,34H,2-16H2,1H3,(H,29,30,31);17-22,34H,5-16H2,1-4H3,(H,28,29,30)/t2*19-,21?,22?,26-;19-,21?,22?/m100/s1
InChIKeyAXJQFUWVCPWWNE-WADXRECDSA-N
XLogP14.08
TPSA287.22 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001544.19
LogP ≤ 514.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (CID 157260388) is 4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)CCN(C)C)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@@H]1C[C@H]1Nc1ncc2c(C3CCN(S(=O)(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(S(=O)(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is AXJQFUWVCPWWNE-WADXRECDSA-N. The full InChI is InChI=1S/2C28H43N5O3S.C27H44N6O2/c2*1-2-19-16-26(19)30-28-29-17-24-25(18-33(27(24)31-28)21-8-10-22(34)11-9-21)20-12-14-32(15-13-20)37(35,36)23-6-4-3-5-7-23;1-5-6-19(2)29-27-28-17-23-24(18-33(26(23)30-27)21-7-9-22(34)10-8-21)20-11-15-32(16-12-20)25(35)13-14-31(3)4/h2*17-23,26,34H,2-16H2,1H3,(H,29,30,31);17-22,34H,5-16H2,1-4H3,(H,28,29,30)/t2*19-,21?,22?,26-;19-,21?,22?/m100/s1.
What are the key properties of 4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 1544.19 g/mol, XLogP of 14.08, 23 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1R,2R)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclohexylsulfonylpiperidin-4-yl)-2-[[(1S,2S)-2-ethylcyclopropyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;3-(dimethylamino)-1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 157260388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).