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'}

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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).