N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide

C32H33N5O3 — CID 123386547

IUPACN-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2)cc1C(=O)Cc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1
InChIInChI=1S/C32H33N5O3/c1-23-12-13-27(35-31(39)25-8-3-2-4-9-25)20-29(23)30(38)18-24-21-33-32(34-22-24)36-26-10-7-11-28(19-26)40-17-16-37-14-5-6-15-37/h2-4,7-13,19-22H,5-6,14-18H2,1H3,(H,35,39)(H,33,34,36)
InChIKeyJDZSZKCLAOYAON-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.68
Rot. Bonds11

About N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide

N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide (PubChem CID 123386547) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide
PubChem CID123386547
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC NameN-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2)cc1C(=O)Cc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1
InChIInChI=1S/C32H33N5O3/c1-23-12-13-27(35-31(39)25-8-3-2-4-9-25)20-29(23)30(38)18-24-21-33-32(34-22-24)36-26-10-7-11-28(19-26)40-17-16-37-14-5-6-15-37/h2-4,7-13,19-22H,5-6,14-18H2,1H3,(H,35,39)(H,33,34,36)
InChIKeyJDZSZKCLAOYAON-UHFFFAOYSA-N
XLogP5.68
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
CID 71133390
2,4-dimethyl-N-[3-(2-piperidin-1-ylethoxy)phenyl]-1,3-oxazole-5-carboxamide
CID 75375647
2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide
CID 11852117
2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzamide
CID 143609691
2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide
CID 143609709
N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide
CID 59589807
N-[3-(3-methoxypropoxy)phenyl]benzamide
CID 86997539
4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58455626
N-(3-chloro-4-methylphenyl)-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109269147
2-piperidin-1-ylethyl N-(3-phenylmethoxyphenyl)carbamate;hydrochloride
CID 138398426
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone
CID 162168380

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide?
The IUPAC name of N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide (CID 123386547) is N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide.
What is the SMILES notation for N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide?
The canonical SMILES for N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide is Cc1ccc(NC(=O)c2ccccc2)cc1C(=O)Cc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1.
What is the InChIKey of N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide?
The InChIKey is JDZSZKCLAOYAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-23-12-13-27(35-31(39)25-8-3-2-4-9-25)20-29(23)30(38)18-24-21-33-32(34-22-24)36-26-10-7-11-28(19-26)40-17-16-37-14-5-6-15-37/h2-4,7-13,19-22H,5-6,14-18H2,1H3,(H,35,39)(H,33,34,36).
What are the key properties of N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide?
N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide has a molecular weight of 535.65 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide is sourced from PubChem (CID 123386547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).