3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C17H19F3N8 — CID 150491162

IUPAC3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(NCCNC3CC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C17H19F3N8/c1-22-15-12(17(18,19)20)9-26-16(28-15)27-11-6-13(14(7-21)25-8-11)24-5-4-23-10-2-3-10/h6,8-10,23-24H,2-5H2,1H3,(H2,22,26,27,28)
InChIKeyHVVCODJQDFQZRR-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.71
Rot. Bonds8

About 3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 150491162) has the molecular formula C17H19F3N8 and a molecular weight of 392.39 g/mol. Its IUPAC name is 3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID150491162
Molecular FormulaC17H19F3N8
Molecular Weight392.39 g/mol
Exact Mass392.17
IUPAC Name3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCNc1nc(Nc2cnc(C#N)c(NCCNC3CC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C17H19F3N8/c1-22-15-12(17(18,19)20)9-26-16(28-15)27-11-6-13(14(7-21)25-8-11)24-5-4-23-10-2-3-10/h6,8-10,23-24H,2-5H2,1H3,(H2,22,26,27,28)
InChIKeyHVVCODJQDFQZRR-UHFFFAOYSA-N
XLogP2.71
TPSA110.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-piperidin-4-yloxypyridine-2-carbonitrile
CID 164619688
2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
CID 174320017
2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
CID 174322011
2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123
2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419521
2-N-(1-cyclopentyl-5-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419887
methyl 2-[[5-(3-aminopropylamino)-6-cyano-3-pyridinyl]amino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate
CID 175536179
2-N-[3-cyclopropyl-1-[(1S,2R)-2-methylcyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 155461424
2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile
CID 176553311
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
2-N-[1-[(7S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943485
4-N-methyl-2-N-[1-methyl-5-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 150491162) is 3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is CNc1nc(Nc2cnc(C#N)c(NCCNC3CC3)c2)ncc1C(F)(F)F.
What is the InChIKey of 3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is HVVCODJQDFQZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N8/c1-22-15-12(17(18,19)20)9-26-16(28-15)27-11-6-13(14(7-21)25-8-11)24-5-4-23-10-2-3-10/h6,8-10,23-24H,2-5H2,1H3,(H2,22,26,27,28).
What are the key properties of 3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 392.39 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 150491162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).