[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone

C21H20ClN5O — CID 67090887

IUPAC[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccn1)N1CCC[C@H]1CNc1ncc(Cl)cn1
InChIInChI=1S/C21H20ClN5O/c22-15-12-24-21(25-13-15)26-14-16-6-5-11-27(16)20(28)18-8-2-1-7-17(18)19-9-3-4-10-23-19/h1-4,7-10,12-13,16H,5-6,11,14H2,(H,24,25,26)/t16-/m0/s1
InChIKeyILPMTFPAEDOPSK-INIZCTEOSA-N
MW393.88 g/mol
LogP3.91
Rot. Bonds5

About [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone

[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone (PubChem CID 67090887) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone
PubChem CID67090887
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccn1)N1CCC[C@H]1CNc1ncc(Cl)cn1
InChIInChI=1S/C21H20ClN5O/c22-15-12-24-21(25-13-15)26-14-16-6-5-11-27(16)20(28)18-8-2-1-7-17(18)19-9-3-4-10-23-19/h1-4,7-10,12-13,16H,5-6,11,14H2,(H,24,25,26)/t16-/m0/s1
InChIKeyILPMTFPAEDOPSK-INIZCTEOSA-N
XLogP3.91
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone with MolForge

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Related Compounds

[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone
CID 67090007
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 67090463
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 67090176
[(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 131737159
[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 129025601
(2S)-2-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid
CID 67090908
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidin-2-amine
CID 103724805
[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 129026055
[2-(aminomethyl)pyrrolidin-1-yl]-(2-phenylphenyl)methanone
CID 134408479
[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67089896
[2-(methylaminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone;dihydrochloride
CID 119651815
[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 124595892

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone?
The IUPAC name of [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone (CID 67090887) is [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone is O=C(c1ccccc1-c1ccccn1)N1CCC[C@H]1CNc1ncc(Cl)cn1.
What is the InChIKey of [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone?
The InChIKey is ILPMTFPAEDOPSK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20ClN5O/c22-15-12-24-21(25-13-15)26-14-16-6-5-11-27(16)20(28)18-8-2-1-7-17(18)19-9-3-4-10-23-19/h1-4,7-10,12-13,16H,5-6,11,14H2,(H,24,25,26)/t16-/m0/s1.
What are the key properties of [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone?
[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone has a molecular weight of 393.88 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-pyridin-2-ylphenyl)methanone is sourced from PubChem (CID 67090887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).