4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid

C12H14F3N5O3 — CID 172726337

IUPAC4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCOc1nc(N[C@@H]2CCNC2)ncc1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13N5O.C2HF3O2/c1-16-9-7(4-11)5-13-10(15-9)14-8-2-3-12-6-8;3-2(4,5)1(6)7/h5,8,12H,2-3,6H2,1H3,(H,13,14,15);(H,6,7)/t8-;/m1./s1
InChIKeyHEUUSFXNJIUWII-DDWIOCJRSA-N
MW333.27 g/mol
LogP0.76
Rot. Bonds3

About 4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid

4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 172726337) has the molecular formula C12H14F3N5O3 and a molecular weight of 333.27 g/mol. Its IUPAC name is 4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID172726337
Molecular FormulaC12H14F3N5O3
Molecular Weight333.27 g/mol
Exact Mass333.10
IUPAC Name4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCOc1nc(N[C@@H]2CCNC2)ncc1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13N5O.C2HF3O2/c1-16-9-7(4-11)5-13-10(15-9)14-8-2-3-12-6-8;3-2(4,5)1(6)7/h5,8,12H,2-3,6H2,1H3,(H,13,14,15);(H,6,7)/t8-;/m1./s1
InChIKeyHEUUSFXNJIUWII-DDWIOCJRSA-N
XLogP0.76
TPSA120.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 175107921
5-chloro-4-phenoxy-N-pyrrolidin-3-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 175115468
6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 67022898
N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263672
4-(cyclopentylamino)-2-(piperidin-4-ylamino)pyrimidine-5-carbonitrile
CID 164855035
N-[(3R)-pyrrolidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 125498682
5-tert-butyl-N-pyrrolidin-3-ylpyrimidin-2-amine
CID 116974701
4-[6-methoxy-5-[[[(3R,4S)-3-phenylpiperidin-4-yl]amino]methyl]-3-pyridinyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
CID 160925427
4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)
CID 117073213
5-cyano-4-methoxy-N-piperidin-4-ylpyridine-2-carboxamide;ethane
CID 145096174
(2S,4S)-4-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-2-carboxylic acid
CID 137345687
methyl 6-(pyrrolidin-3-ylamino)pyrazine-2-carboxylate
CID 66455769

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid (CID 172726337) is 4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid is COc1nc(N[C@@H]2CCNC2)ncc1C#N.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is HEUUSFXNJIUWII-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H13N5O.C2HF3O2/c1-16-9-7(4-11)5-13-10(15-9)14-8-2-3-12-6-8;3-2(4,5)1(6)7/h5,8,12H,2-3,6H2,1H3,(H,13,14,15);(H,6,7)/t8-;/m1./s1.
What are the key properties of 4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid?
4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 333.27 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172726337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).