3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile

C18H19ClN6 — CID 134123554

IUPAC3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile
SMILESCc1nc(N)nc(NCCC#N)c1C#CC(C)(C)c1ccc(Cl)cn1
InChIInChI=1S/C18H19ClN6/c1-12-14(16(22-10-4-9-20)25-17(21)24-12)7-8-18(2,3)15-6-5-13(19)11-23-15/h5-6,11H,4,10H2,1-3H3,(H3,21,22,24,25)
InChIKeyRLYZJOTVSGIJBE-UHFFFAOYSA-N
MW354.85 g/mol
LogP3.07
Rot. Bonds4

About 3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile

3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile (PubChem CID 134123554) has the molecular formula C18H19ClN6 and a molecular weight of 354.85 g/mol. Its IUPAC name is 3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile
PubChem CID134123554
Molecular FormulaC18H19ClN6
Molecular Weight354.85 g/mol
Exact Mass354.14
IUPAC Name3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile
SMILESCc1nc(N)nc(NCCC#N)c1C#CC(C)(C)c1ccc(Cl)cn1
InChIInChI=1S/C18H19ClN6/c1-12-14(16(22-10-4-9-20)25-17(21)24-12)7-8-18(2,3)15-6-5-13(19)11-23-15/h5-6,11H,4,10H2,1-3H3,(H3,21,22,24,25)
InChIKeyRLYZJOTVSGIJBE-UHFFFAOYSA-N
XLogP3.07
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.85
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-[(2,4-dichlorophenyl)methyl]-2-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine
CID 86277841
5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 2740174
N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[5-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725966
2-N-butyl-4-N-(piperidin-4-ylmethyl)-5-pyridin-2-ylpyrimidine-2,4-diamine
CID 72792975
6-Methyl-N4-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 2725571
US9205085, Msx-221
CID 49857488
4-(Isopropylamino)-6-phenyl-2-(3-pyridinyl)-5-pyrimidinecarbonitrile
CID 1480459
4-(Isopropylamino)-6-phenyl-2-(4-pyridinyl)-5-pyrimidinecarbonitrile
CID 1480468
4-(4-Chlorophenyl)-6-(dimethylamino)-2-(3-pyridinyl)-5-pyrimidinecarbonitrile
CID 1480439
5-(4-{[(2-Chloropyridin-4-yl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11537683
(1r)-N~2~-[5-Chloro-2-(5-Chloropyridin-2-Yl)-6-Methylpyrimidin-4-Yl]-1-Phenyl-N~1~-(4-Phenylbutyl)ethane-1,2-Diamine
CID 71602590
N~1~-(4-{2-[(3-Chlorophenyl)amino]pyrimidin-4-Yl}pyridin-2-Yl)ethane-1,2-Diamine
CID 21948240

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile (CID 134123554) is 3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile is Cc1nc(N)nc(NCCC#N)c1C#CC(C)(C)c1ccc(Cl)cn1.
What is the InChIKey of 3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile?
The InChIKey is RLYZJOTVSGIJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6/c1-12-14(16(22-10-4-9-20)25-17(21)24-12)7-8-18(2,3)15-6-5-13(19)11-23-15/h5-6,11H,4,10H2,1-3H3,(H3,21,22,24,25).
What are the key properties of 3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile?
3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile has a molecular weight of 354.85 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-5-[3-(5-chloro-2-pyridinyl)-3-methylbut-1-ynyl]-6-methylpyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 134123554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).