N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide

C20H23ClFN5O — CID 165408166

IUPACN-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide
SMILESCc1ccc(-c2ncc(CNC(=O)C3(F)CC3)c(N3CC[C@H](N)C3)n2)cc1Cl
InChIInChI=1S/C20H23ClFN5O/c1-12-2-3-13(8-16(12)21)17-24-9-14(10-25-19(28)20(22)5-6-20)18(26-17)27-7-4-15(23)11-27/h2-3,8-9,15H,4-7,10-11,23H2,1H3,(H,25,28)/t15-/m0/s1
InChIKeySEOUZCVPPFVMNJ-HNNXBMFYSA-N
MW403.89 g/mol
LogP2.76
Rot. Bonds5

About N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide

N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 165408166) has the molecular formula C20H23ClFN5O and a molecular weight of 403.89 g/mol. Its IUPAC name is N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide
PubChem CID165408166
Molecular FormulaC20H23ClFN5O
Molecular Weight403.89 g/mol
Exact Mass403.16
IUPAC NameN-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide
SMILESCc1ccc(-c2ncc(CNC(=O)C3(F)CC3)c(N3CC[C@H](N)C3)n2)cc1Cl
InChIInChI=1S/C20H23ClFN5O/c1-12-2-3-13(8-16(12)21)17-24-9-14(10-25-19(28)20(22)5-6-20)18(26-17)27-7-4-15(23)11-27/h2-3,8-9,15H,4-7,10-11,23H2,1H3,(H,25,28)/t15-/m0/s1
InChIKeySEOUZCVPPFVMNJ-HNNXBMFYSA-N
XLogP2.76
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane
CID 165408201
N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
CID 165408448
N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide
CID 165408140
ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate
CID 165408305
N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine
CID 165408203
[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid
CID 174189403
2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide
CID 165408356
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-[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-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408270
tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408475

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide (CID 165408166) is N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide is Cc1ccc(-c2ncc(CNC(=O)C3(F)CC3)c(N3CC[C@H](N)C3)n2)cc1Cl.
What is the InChIKey of N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is SEOUZCVPPFVMNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23ClFN5O/c1-12-2-3-13(8-16(12)21)17-24-9-14(10-25-19(28)20(22)5-6-20)18(26-17)27-7-4-15(23)11-27/h2-3,8-9,15H,4-7,10-11,23H2,1H3,(H,25,28)/t15-/m0/s1.
What are the key properties of N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide?
N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 165408166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).