(2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile

C14H12F3N7 — CID 131994940

IUPAC(2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile
SMILESC#C[C@H](C#N)n1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1
InChIInChI=1S/C14H12F3N7/c1-4-9(5-18)24-7-11(8(2)23-24)21-13-20-6-10(14(15,16)17)12(19-3)22-13/h1,6-7,9H,2-3H3,(H2,19,20,21,22)/t9-/m1/s1
InChIKeyBGPUPRKZUUNEDB-SECBINFHSA-N
MW335.29 g/mol
LogP2.48
Rot. Bonds4

About (2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile

(2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile (PubChem CID 131994940) has the molecular formula C14H12F3N7 and a molecular weight of 335.29 g/mol. Its IUPAC name is (2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile.

Molecular Properties

Compound Name(2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile
PubChem CID131994940
Molecular FormulaC14H12F3N7
Molecular Weight335.29 g/mol
Exact Mass335.11
IUPAC Name(2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile
SMILESC#C[C@H](C#N)n1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1
InChIInChI=1S/C14H12F3N7/c1-4-9(5-18)24-7-11(8(2)23-24)21-13-20-6-10(14(15,16)17)12(19-3)22-13/h1,6-7,9H,2-3H3,(H2,19,20,21,22)/t9-/m1/s1
InChIKeyBGPUPRKZUUNEDB-SECBINFHSA-N
XLogP2.48
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3,3-difluoro-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 140943482
2-N-[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 166595821
2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 69094020
4-N-methyl-2-N-(3-methyl-1-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093697
4-N-methyl-2-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281709
4-N-methyl-2-N-[3-methyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69080530
4-N-methyl-2-N-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281581
5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 162163885
2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
CID 174322011
(2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 166596292
2-N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 134277983
4-N-methyl-2-N-[3-methyl-1-(oxolan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69092000

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile?
The IUPAC name of (2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile (CID 131994940) is (2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile.
What is the SMILES notation for (2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile?
The canonical SMILES for (2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile is C#C[C@H](C#N)n1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1.
What is the InChIKey of (2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile?
The InChIKey is BGPUPRKZUUNEDB-SECBINFHSA-N. The full InChI is InChI=1S/C14H12F3N7/c1-4-9(5-18)24-7-11(8(2)23-24)21-13-20-6-10(14(15,16)17)12(19-3)22-13/h1,6-7,9H,2-3H3,(H2,19,20,21,22)/t9-/m1/s1.
What are the key properties of (2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile?
(2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile has a molecular weight of 335.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]but-3-ynenitrile is sourced from PubChem (CID 131994940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).