N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

C32H33N7O5 — CID 122633242

IUPACN-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C
InChIInChI=1S/C32H33N7O5/c1-7-28(40)37-24-16-22(12-9-18(24)2)36-32-34-17-23(29(33-4)39-32)31(42)38-25-15-21(11-8-19(25)3)35-30(41)20-10-13-26(43-5)27(14-20)44-6/h7-17H,1H2,2-6H3,(H,35,41)(H,37,40)(H,38,42)(H2,33,34,36,39)
InChIKeyNYCFYFJQJVVPRT-UHFFFAOYSA-N
MW595.66 g/mol
LogP5.53
Rot. Bonds11

About N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 122633242) has the molecular formula C32H33N7O5 and a molecular weight of 595.66 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID122633242
Molecular FormulaC32H33N7O5
Molecular Weight595.66 g/mol
Exact Mass595.25
IUPAC NameN-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C
InChIInChI=1S/C32H33N7O5/c1-7-28(40)37-24-16-22(12-9-18(24)2)36-32-34-17-23(29(33-4)39-32)31(42)38-25-15-21(11-8-19(25)3)35-30(41)20-10-13-26(43-5)27(14-20)44-6/h7-17H,1H2,2-6H3,(H,35,41)(H,37,40)(H,38,42)(H2,33,34,36,39)
InChIKeyNYCFYFJQJVVPRT-UHFFFAOYSA-N
XLogP5.53
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 55.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 122633242) is N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C.
What is the InChIKey of N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is NYCFYFJQJVVPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O5/c1-7-28(40)37-24-16-22(12-9-18(24)2)36-32-34-17-23(29(33-4)39-32)31(42)38-25-15-21(11-8-19(25)3)35-30(41)20-10-13-26(43-5)27(14-20)44-6/h7-17H,1H2,2-6H3,(H,35,41)(H,37,40)(H,38,42)(H2,33,34,36,39).
What are the key properties of N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 595.66 g/mol, XLogP of 5.53, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122633242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).