4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide

C34H38N8O — CID 90656058

IUPAC4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(N3CCNCC3)cc2)c2ncn(C)c2n1
InChIInChI=1S/C34H38N8O/c1-22-27(7-6-8-28(22)38-33(43)23-9-11-24(12-10-23)34(2,3)4)30-39-31(29-32(40-30)41(5)21-36-29)37-25-13-15-26(16-14-25)42-19-17-35-18-20-42/h6-16,21,35H,17-20H2,1-5H3,(H,38,43)(H,37,39,40)
InChIKeyLWDDIVHRTHJDBZ-UHFFFAOYSA-N
MW574.73 g/mol
LogP6.04
Rot. Bonds6

About 4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide (PubChem CID 90656058) has the molecular formula C34H38N8O and a molecular weight of 574.73 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide
PubChem CID90656058
Molecular FormulaC34H38N8O
Molecular Weight574.73 g/mol
Exact Mass574.32
IUPAC Name4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(N3CCNCC3)cc2)c2ncn(C)c2n1
InChIInChI=1S/C34H38N8O/c1-22-27(7-6-8-28(22)38-33(43)23-9-11-24(12-10-23)34(2,3)4)30-39-31(29-32(40-30)41(5)21-36-29)37-25-13-15-26(16-14-25)42-19-17-35-18-20-42/h6-16,21,35H,17-20H2,1-5H3,(H,38,43)(H,37,39,40)
InChIKeyLWDDIVHRTHJDBZ-UHFFFAOYSA-N
XLogP6.04
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide (CID 90656058) is 4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(N3CCNCC3)cc2)c2ncn(C)c2n1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide?
The InChIKey is LWDDIVHRTHJDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O/c1-22-27(7-6-8-28(22)38-33(43)23-9-11-24(12-10-23)34(2,3)4)30-39-31(29-32(40-30)41(5)21-36-29)37-25-13-15-26(16-14-25)42-19-17-35-18-20-42/h6-16,21,35H,17-20H2,1-5H3,(H,38,43)(H,37,39,40).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide has a molecular weight of 574.73 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[9-methyl-6-(4-piperazin-1-ylanilino)purin-2-yl]phenyl]benzamide is sourced from PubChem (CID 90656058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).