5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide

C34H38FN7O3 — CID 134296124

IUPAC5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCNC(=O)c1cc(Cc2nccc(N(C)c3ccc(NC(=O)Nc4cc(C)cc(F)c4)cc3)n2)ccc1OCCN1CCCC1
InChIInChI=1S/C34H38FN7O3/c1-23-18-25(35)22-27(19-23)39-34(44)38-26-7-9-28(10-8-26)41(3)32-12-13-37-31(40-32)21-24-6-11-30(29(20-24)33(43)36-2)45-17-16-42-14-4-5-15-42/h6-13,18-20,22H,4-5,14-17,21H2,1-3H3,(H,36,43)(H2,38,39,44)
InChIKeyNZVXNQQDTFMDBH-UHFFFAOYSA-N
MW611.72 g/mol
LogP5.76
Rot. Bonds11

About 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide

5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide (PubChem CID 134296124) has the molecular formula C34H38FN7O3 and a molecular weight of 611.72 g/mol. Its IUPAC name is 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide.

Molecular Properties

Compound Name5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
PubChem CID134296124
Molecular FormulaC34H38FN7O3
Molecular Weight611.72 g/mol
Exact Mass611.30
IUPAC Name5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCNC(=O)c1cc(Cc2nccc(N(C)c3ccc(NC(=O)Nc4cc(C)cc(F)c4)cc3)n2)ccc1OCCN1CCCC1
InChIInChI=1S/C34H38FN7O3/c1-23-18-25(35)22-27(19-23)39-34(44)38-26-7-9-28(10-8-26)41(3)32-12-13-37-31(40-32)21-24-6-11-30(29(20-24)33(43)36-2)45-17-16-42-14-4-5-15-42/h6-13,18-20,22H,4-5,14-17,21H2,1-3H3,(H,36,43)(H2,38,39,44)
InChIKeyNZVXNQQDTFMDBH-UHFFFAOYSA-N
XLogP5.76
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
The IUPAC name of 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide (CID 134296124) is 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide.
What is the SMILES notation for 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
The canonical SMILES for 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide is CNC(=O)c1cc(Cc2nccc(N(C)c3ccc(NC(=O)Nc4cc(C)cc(F)c4)cc3)n2)ccc1OCCN1CCCC1.
What is the InChIKey of 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
The InChIKey is NZVXNQQDTFMDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O3/c1-23-18-25(35)22-27(19-23)39-34(44)38-26-7-9-28(10-8-26)41(3)32-12-13-37-31(40-32)21-24-6-11-30(29(20-24)33(43)36-2)45-17-16-42-14-4-5-15-42/h6-13,18-20,22H,4-5,14-17,21H2,1-3H3,(H,36,43)(H2,38,39,44).
What are the key properties of 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide has a molecular weight of 611.72 g/mol, XLogP of 5.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[(3-fluoro-5-methylphenyl)carbamoylamino]-N-methylanilino]pyrimidin-2-yl]methyl]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide is sourced from PubChem (CID 134296124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).