5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile

C20H21ClN6 — CID 165408343

IUPAC5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile
SMILESN#Cc1cc(-c2ncc(C3=CCNC3)c(N3CCC(CN)C3)n2)ccc1Cl
InChIInChI=1S/C20H21ClN6/c21-18-2-1-14(7-16(18)9-23)19-25-11-17(15-3-5-24-10-15)20(26-19)27-6-4-13(8-22)12-27/h1-3,7,11,13,24H,4-6,8,10,12,22H2
InChIKeyROASNXYZFNEIGY-UHFFFAOYSA-N
MW380.88 g/mol
LogP2.44
Rot. Bonds4

About 5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile

5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile (PubChem CID 165408343) has the molecular formula C20H21ClN6 and a molecular weight of 380.88 g/mol. Its IUPAC name is 5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile
PubChem CID165408343
Molecular FormulaC20H21ClN6
Molecular Weight380.88 g/mol
Exact Mass380.15
IUPAC Name5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile
SMILESN#Cc1cc(-c2ncc(C3=CCNC3)c(N3CCC(CN)C3)n2)ccc1Cl
InChIInChI=1S/C20H21ClN6/c21-18-2-1-14(7-16(18)9-23)19-25-11-17(15-3-5-24-10-15)20(26-19)27-6-4-13(8-22)12-27/h1-3,7,11,13,24H,4-6,8,10,12,22H2
InChIKeyROASNXYZFNEIGY-UHFFFAOYSA-N
XLogP2.44
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine
CID 165408208
[(3S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine;2,2,2-trifluoroacetic acid
CID 174189424
N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide
CID 165408140
[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-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
CID 165408448
2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide
CID 165408356
4-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-chloro-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
CID 137291490
2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile
CID 62306632
[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid
CID 174189403
2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile
CID 62497841
[1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride
CID 171851681
[(3R)-1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanamine
CID 87263242

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile?
The IUPAC name of 5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile (CID 165408343) is 5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile?
The canonical SMILES for 5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile is N#Cc1cc(-c2ncc(C3=CCNC3)c(N3CCC(CN)C3)n2)ccc1Cl.
What is the InChIKey of 5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile?
The InChIKey is ROASNXYZFNEIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6/c21-18-2-1-14(7-16(18)9-23)19-25-11-17(15-3-5-24-10-15)20(26-19)27-6-4-13(8-22)12-27/h1-3,7,11,13,24H,4-6,8,10,12,22H2.
What are the key properties of 5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile?
5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile has a molecular weight of 380.88 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 165408343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).