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

C28H33N5O — CID 118446435

IUPAC4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(Nc4ccccc4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H33N5O/c1-2-3-17-29-28-30-18-25-26(19-33(27(25)32-28)23-13-15-24(34)16-14-23)20-9-11-22(12-10-20)31-21-7-5-4-6-8-21/h4-12,18-19,23-24,31,34H,2-3,13-17H2,1H3,(H,29,30,32)
InChIKeyQZIANMAYEYYSQX-UHFFFAOYSA-N
MW455.61 g/mol
LogP6.53
Rot. Bonds8

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

4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 118446435) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID118446435
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(Nc4ccccc4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H33N5O/c1-2-3-17-29-28-30-18-25-26(19-33(27(25)32-28)23-13-15-24(34)16-14-23)20-9-11-22(12-10-20)31-21-7-5-4-6-8-21/h4-12,18-19,23-24,31,34H,2-3,13-17H2,1H3,(H,29,30,32)
InChIKeyQZIANMAYEYYSQX-UHFFFAOYSA-N
XLogP6.53
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 118446435) is 4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(Nc4ccccc4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is QZIANMAYEYYSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-2-3-17-29-28-30-18-25-26(19-33(27(25)32-28)23-13-15-24(34)16-14-23)20-9-11-22(12-10-20)31-21-7-5-4-6-8-21/h4-12,18-19,23-24,31,34H,2-3,13-17H2,1H3,(H,29,30,32).
What are the key properties of 4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 455.61 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 118446435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).