N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide

C23H27ClN6O — CID 165408448

IUPACN-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
SMILESCc1cc(-c2ncc(CNC(=O)C3(C#N)CC3)c(N3CCC(CN)C3)n2)cc(Cl)c1C
InChIInChI=1S/C23H27ClN6O/c1-14-7-17(8-19(24)15(14)2)20-27-10-18(11-28-22(31)23(13-26)4-5-23)21(29-20)30-6-3-16(9-25)12-30/h7-8,10,16H,3-6,9,11-12,25H2,1-2H3,(H,28,31)
InChIKeyMRCPTRSUJKBBQD-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.12
Rot. Bonds6

About N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide

N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide (PubChem CID 165408448) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
PubChem CID165408448
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC NameN-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
SMILESCc1cc(-c2ncc(CNC(=O)C3(C#N)CC3)c(N3CCC(CN)C3)n2)cc(Cl)c1C
InChIInChI=1S/C23H27ClN6O/c1-14-7-17(8-19(24)15(14)2)20-27-10-18(11-28-22(31)23(13-26)4-5-23)21(29-20)30-6-3-16(9-25)12-30/h7-8,10,16H,3-6,9,11-12,25H2,1-2H3,(H,28,31)
InChIKeyMRCPTRSUJKBBQD-UHFFFAOYSA-N
XLogP3.12
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
CID 165408133
tert-butyl N-[[1-[2-(3-amino-5-fluoro-4-methylphenyl)-5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408447
tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408144
N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide
CID 165408166
N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine
CID 165408203
[1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine
CID 165408266
N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide
CID 165408140
tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-methylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408430
N-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane
CID 165408201
2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide
CID 165408356
N-[[4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
CID 165408161
N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1-methylazetidin-3-yl)oxypyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
CID 165408238

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide (CID 165408448) is N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide is Cc1cc(-c2ncc(CNC(=O)C3(C#N)CC3)c(N3CCC(CN)C3)n2)cc(Cl)c1C.
What is the InChIKey of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?
The InChIKey is MRCPTRSUJKBBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O/c1-14-7-17(8-19(24)15(14)2)20-27-10-18(11-28-22(31)23(13-26)4-5-23)21(29-20)30-6-3-16(9-25)12-30/h7-8,10,16H,3-6,9,11-12,25H2,1-2H3,(H,28,31).
What are the key properties of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?
N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 165408448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).