4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C27H38N6O — CID 118433703

IUPAC4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(NC4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H38N6O/c1-2-3-14-29-27-30-17-24-25(18-33(26(24)32-27)22-8-10-23(34)11-9-22)19-4-6-20(7-5-19)31-21-12-15-28-16-13-21/h4-7,17-18,21-23,28,31,34H,2-3,8-16H2,1H3,(H,29,30,32)
InChIKeyZFBBKOBKYNRTOS-UHFFFAOYSA-N
MW462.64 g/mol
LogP4.95
Rot. Bonds8

About 4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 118433703) has the molecular formula C27H38N6O and a molecular weight of 462.64 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID118433703
Molecular FormulaC27H38N6O
Molecular Weight462.64 g/mol
Exact Mass462.31
IUPAC Name4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(NC4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H38N6O/c1-2-3-14-29-27-30-17-24-25(18-33(26(24)32-27)22-8-10-23(34)11-9-22)19-4-6-20(7-5-19)31-21-12-15-28-16-13-21/h4-7,17-18,21-23,28,31,34H,2-3,8-16H2,1H3,(H,29,30,32)
InChIKeyZFBBKOBKYNRTOS-UHFFFAOYSA-N
XLogP4.95
TPSA87.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol with MolForge

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Related Compounds

Slv320
CID 9953065
2-Methyl-5-(5-phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 5311109
4-[5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443595
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
CID 10224714
2-[4-(4-Fluoro-phenylamino)-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyl-tetrahydro-furan-3,4-diol
CID 9802216
4-(2-(2-Cyclopropylethylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrrolo(2,3-d)pyrimidin-7-yl)cyclohexan-1-ol
CID 89495685
Trans-4-[(4-{4-[4-(Methylsulfonyl)piperidin-1-Yl]-1h-Indol-1-Yl}pyrimidin-2-Yl)amino]cyclohexanol
CID 50943669
trans-4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol
CID 73425588
Trans-4-{[4-(1h-Indazol-1-Yl)pyrimidin-2-Yl]amino}cyclohexanol
CID 24957306
(2R)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)phenyl]amino}-9H-purin-2-yl]amino}butan-1-ol
CID 25053130
(2S)-2-[[9-propan-2-yl-6-[[4-(2-pyridinyl)phenyl]methylamino]-2-purinyl]amino]-1-butanol
CID 25211051
SR7826
CID 45381385

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 118433703) is 4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(NC4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is ZFBBKOBKYNRTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O/c1-2-3-14-29-27-30-17-24-25(18-33(26(24)32-27)22-8-10-23(34)11-9-22)19-4-6-20(7-5-19)31-21-12-15-28-16-13-21/h4-7,17-18,21-23,28,31,34H,2-3,8-16H2,1H3,(H,29,30,32).
What are the key properties of 4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 462.64 g/mol, XLogP of 4.95, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 118433703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).