4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide

C27H32N8O — CID 54759840

IUPAC4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C27H32N8O/c1-18(2)35-24-23(32-27(35)31-20-7-5-4-6-8-20)17-28-26(33-24)30-21-11-9-19(10-12-21)25(36)29-22-13-15-34(3)16-14-22/h4-12,17-18,22H,13-16H2,1-3H3,(H,29,36)(H,31,32)(H,28,30,33)
InChIKeyFXJYGGNAOIGUCL-UHFFFAOYSA-N
MW484.61 g/mol
LogP4.72
Rot. Bonds7

About 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide

4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 54759840) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID54759840
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C27H32N8O/c1-18(2)35-24-23(32-27(35)31-20-7-5-4-6-8-20)17-28-26(33-24)30-21-11-9-19(10-12-21)25(36)29-22-13-15-34(3)16-14-22/h4-12,17-18,22H,13-16H2,1-3H3,(H,29,36)(H,31,32)(H,28,30,33)
InChIKeyFXJYGGNAOIGUCL-UHFFFAOYSA-N
XLogP4.72
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 54759840) is 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide is CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is FXJYGGNAOIGUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-18(2)35-24-23(32-27(35)31-20-7-5-4-6-8-20)17-28-26(33-24)30-21-11-9-19(10-12-21)25(36)29-22-13-15-34(3)16-14-22/h4-12,17-18,22H,13-16H2,1-3H3,(H,29,36)(H,31,32)(H,28,30,33).
What are the key properties of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide?
4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 484.61 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 54759840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).