4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H22F3N7O — CID 69281489

IUPAC4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn([C@@H]3CCN(C4COC4)C3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H22F3N7O/c1-10-14(23-16-22-5-13(17(18,19)20)15(21-2)24-16)7-27(25-10)11-3-4-26(6-11)12-8-28-9-12/h5,7,11-12H,3-4,6,8-9H2,1-2H3,(H2,21,22,23,24)/t11-/m1/s1
InChIKeyOPYMJIYPBQQSJG-LLVKDONJSA-N
MW397.41 g/mol
LogP2.43
Rot. Bonds5

About 4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69281489) has the molecular formula C17H22F3N7O and a molecular weight of 397.41 g/mol. Its IUPAC name is 4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69281489
Molecular FormulaC17H22F3N7O
Molecular Weight397.41 g/mol
Exact Mass397.18
IUPAC Name4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn([C@@H]3CCN(C4COC4)C3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H22F3N7O/c1-10-14(23-16-22-5-13(17(18,19)20)15(21-2)24-16)7-27(25-10)11-3-4-26(6-11)12-8-28-9-12/h5,7,11-12H,3-4,6,8-9H2,1-2H3,(H2,21,22,23,24)/t11-/m1/s1
InChIKeyOPYMJIYPBQQSJG-LLVKDONJSA-N
XLogP2.43
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

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-(oxolan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69092000
2-N-[1-(3-fluorooxan-4-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 90010489
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
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
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-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 168797033
4-N-methyl-2-N-[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidine-2,4,5-triamine
CID 69281601
2-N-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 162606931
4-N-methyl-2-N-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281581
4-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270101
8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one
CID 155270099

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69281489) is 4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn([C@@H]3CCN(C4COC4)C3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is OPYMJIYPBQQSJG-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22F3N7O/c1-10-14(23-16-22-5-13(17(18,19)20)15(21-2)24-16)7-27(25-10)11-3-4-26(6-11)12-8-28-9-12/h5,7,11-12H,3-4,6,8-9H2,1-2H3,(H2,21,22,23,24)/t11-/m1/s1.
What are the key properties of 4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 397.41 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69281489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).