2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide

C34H40N8O3 — CID 177309962

IUPAC2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide
SMILESCOc1cc(CN2CC(C)N(C)C(C)C2)ccc1Nc1nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)ncc1C(N)=O
InChIInChI=1S/C34H40N8O3/c1-22-19-42(20-23(2)41(22)3)21-25-10-15-29(30(16-25)45-4)39-32-28(31(35)43)18-37-34(40-32)38-27-13-11-26(12-14-27)33(44)36-17-24-8-6-5-7-9-24/h5-16,18,22-23H,17,19-21H2,1-4H3,(H2,35,43)(H,36,44)(H2,37,38,39,40)
InChIKeyNTOXLYZBJPVBTC-UHFFFAOYSA-N
MW608.75 g/mol
LogP4.53
Rot. Bonds11

About 2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide

2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide (PubChem CID 177309962) has the molecular formula C34H40N8O3 and a molecular weight of 608.75 g/mol. Its IUPAC name is 2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide
PubChem CID177309962
Molecular FormulaC34H40N8O3
Molecular Weight608.75 g/mol
Exact Mass608.32
IUPAC Name2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide
SMILESCOc1cc(CN2CC(C)N(C)C(C)C2)ccc1Nc1nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)ncc1C(N)=O
InChIInChI=1S/C34H40N8O3/c1-22-19-42(20-23(2)41(22)3)21-25-10-15-29(30(16-25)45-4)39-32-28(31(35)43)18-37-34(40-32)38-27-13-11-26(12-14-27)33(44)36-17-24-8-6-5-7-9-24/h5-16,18,22-23H,17,19-21H2,1-4H3,(H2,35,43)(H,36,44)(H2,37,38,39,40)
InChIKeyNTOXLYZBJPVBTC-UHFFFAOYSA-N
XLogP4.53
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.75
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide (CID 177309962) is 2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide is COc1cc(CN2CC(C)N(C)C(C)C2)ccc1Nc1nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)ncc1C(N)=O.
What is the InChIKey of 2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide?
The InChIKey is NTOXLYZBJPVBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O3/c1-22-19-42(20-23(2)41(22)3)21-25-10-15-29(30(16-25)45-4)39-32-28(31(35)43)18-37-34(40-32)38-27-13-11-26(12-14-27)33(44)36-17-24-8-6-5-7-9-24/h5-16,18,22-23H,17,19-21H2,1-4H3,(H2,35,43)(H,36,44)(H2,37,38,39,40).
What are the key properties of 2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide?
2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide has a molecular weight of 608.75 g/mol, XLogP of 4.53, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylcarbamoyl)anilino]-4-[2-methoxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 177309962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).