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

C27H38N6O — CID 89495758

IUPAC4-[2-(butylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(CN4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H38N6O/c1-2-3-12-29-27-30-17-24-25(19-33(26(24)31-27)22-8-10-23(34)11-9-22)21-6-4-20(5-7-21)18-32-15-13-28-14-16-32/h4-7,17,19,22-23,28,34H,2-3,8-16,18H2,1H3,(H,29,30,31)
InChIKeySLCVMWQKWVHPQE-UHFFFAOYSA-N
MW462.64 g/mol
LogP4.19
Rot. Bonds8

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

4-[2-(butylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 89495758) has the molecular formula C27H38N6O and a molecular weight of 462.64 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID89495758
Molecular FormulaC27H38N6O
Molecular Weight462.64 g/mol
Exact Mass462.31
IUPAC Name4-[2-(butylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(CN4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H38N6O/c1-2-3-12-29-27-30-17-24-25(19-33(26(24)31-27)22-8-10-23(34)11-9-22)21-6-4-20(5-7-21)18-32-15-13-28-14-16-32/h4-7,17,19,22-23,28,34H,2-3,8-16,18H2,1H3,(H,29,30,31)
InChIKeySLCVMWQKWVHPQE-UHFFFAOYSA-N
XLogP4.19
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.19
H-Bond Donors ≤ 53
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-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 89495758) is 4-[2-(butylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(CN4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is SLCVMWQKWVHPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O/c1-2-3-12-29-27-30-17-24-25(19-33(26(24)31-27)22-8-10-23(34)11-9-22)21-6-4-20(5-7-21)18-32-15-13-28-14-16-32/h4-7,17,19,22-23,28,34H,2-3,8-16,18H2,1H3,(H,29,30,31).
What are the key properties of 4-[2-(butylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 462.64 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 89495758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).