(2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C80H112F3N17O6 — CID 160539042

About (2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

(2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 160539042) has the molecular formula C80H112F3N17O6 and a molecular weight of 1464.88 g/mol. Its IUPAC name is (2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 160539042
• Molecular Formula: C80H112F3N17O6
• Molecular Weight: 1464.88 g/mol
• Exact Mass: 1463.89
• IUPAC Name: (2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: CCC[C@H](C)Nc1ncc2c(C3CCN(C)C3)cn(C3CCC(O)CC3)c2n1.Cc1cc(C(=O)N2CCC(c3cn(C4CCC(O)CC4)c4nc(NCCCC(F)(F)F)ncc34)CC2)cc(C)n1.Cc1cc(C(=O)N2CCC(c3cn(C4CCC(O)CC4)c4nc(NCCCCO)ncc34)CC2)cc(C)n1
• InChI: InChI=1S/C29H37F3N6O2.C29H40N6O3.C22H35N5O/c1-18-14-21(15-19(2)35-18)27(40)37-12-8-20(9-13-37)25-17-38(22-4-6-23(39)7-5-22)26-24(25)16-34-28(36-26)33-11-3-10-29(30,31)32;1-19-15-22(16-20(2)32-19)28(38)34-12-9-21(10-13-34)26-18-35(23-5-7-24(37)8-6-23)27-25(26)17-31-29(33-27)30-11-3-4-14-36;1-4-5-15(2)24-22-23-12-19-20(16-10-11-26(3)13-16)14-27(21(19)25-22)17-6-8-18(28)9-7-17/h14-17,20,22-23,39H,3-13H2,1-2H3,(H,33,34,36);15-18,21,23-24,36-37H,3-14H2,1-2H3,(H,30,31,33);12,14-18,28H,4-11,13H2,1-3H3,(H,23,24,25)/t;;15-,16?,17?,18?/m..0/s1
• InChIKey: QWNMWRFCZKBKIE-NMXAIAQRSA-N
• XLogP: 13.74
• TPSA: 278.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1464.88
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The IUPAC name of (2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 160539042) is (2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for (2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The canonical SMILES for (2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCC[C@H](C)Nc1ncc2c(C3CCN(C)C3)cn(C3CCC(O)CC3)c2n1.Cc1cc(C(=O)N2CCC(c3cn(C4CCC(O)CC4)c4nc(NCCCC(F)(F)F)ncc34)CC2)cc(C)n1.Cc1cc(C(=O)N2CCC(c3cn(C4CCC(O)CC4)c4nc(NCCCCO)ncc34)CC2)cc(C)n1.

What is the InChIKey of (2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The InChIKey is QWNMWRFCZKBKIE-NMXAIAQRSA-N. The full InChI is InChI=1S/C29H37F3N6O2.C29H40N6O3.C22H35N5O/c1-18-14-21(15-19(2)35-18)27(40)37-12-8-20(9-13-37)25-17-38(22-4-6-23(39)7-5-22)26-24(25)16-34-28(36-26)33-11-3-10-29(30,31)32;1-19-15-22(16-20(2)32-19)28(38)34-12-9-21(10-13-34)26-18-35(23-5-7-24(37)8-6-23)27-25(26)17-31-29(33-27)30-11-3-4-14-36;1-4-5-15(2)24-22-23-12-19-20(16-10-11-26(3)13-16)14-27(21(19)25-22)17-6-8-18(28)9-7-17/h14-17,20,22-23,39H,3-13H2,1-2H3,(H,33,34,36);15-18,21,23-24,36-37H,3-14H2,1-2H3,(H,30,31,33);12,14-18,28H,4-11,13H2,1-3H3,(H,23,24,25)/t;;15-,16?,17?,18?/m..0/s1.

What are the key properties of (2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

(2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 1464.88 g/mol, XLogP of 13.74, 21 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethyl-4-pyridinyl)-[4-[2-(4-hydroxybutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[4-[7-(4-hydroxycyclohexyl)-2-(4,4,4-trifluorobutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;4-[5-(1-methylpyrrolidin-3-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 160539042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).