4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride

C19H20ClF3N6O — CID 159881008

IUPAC4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride
SMILESCc1cc(Nc2nc(N[C@H]3CCNC3)nc3cc[nH]c(=O)c23)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C19H19F3N6O.ClH/c1-10-6-11(19(20,21)22)8-13(7-10)25-16-15-14(3-5-24-17(15)29)27-18(28-16)26-12-2-4-23-9-12;/h3,5-8,12,23H,2,4,9H2,1H3,(H,24,29)(H2,25,26,27,28);1H/t12-;/m0./s1
InChIKeyUIRWYTQCBKROTN-YDALLXLXSA-N
MW440.86 g/mol
LogP3.58
Rot. Bonds4

About 4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride

4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride (PubChem CID 159881008) has the molecular formula C19H20ClF3N6O and a molecular weight of 440.86 g/mol. Its IUPAC name is 4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride.

Molecular Properties

Compound Name4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride
PubChem CID159881008
Molecular FormulaC19H20ClF3N6O
Molecular Weight440.86 g/mol
Exact Mass440.13
IUPAC Name4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride
SMILESCc1cc(Nc2nc(N[C@H]3CCNC3)nc3cc[nH]c(=O)c23)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C19H19F3N6O.ClH/c1-10-6-11(19(20,21)22)8-13(7-10)25-16-15-14(3-5-24-17(15)29)27-18(28-16)26-12-2-4-23-9-12;/h3,5-8,12,23H,2,4,9H2,1H3,(H,24,29)(H2,25,26,27,28);1H/t12-;/m0./s1
InChIKeyUIRWYTQCBKROTN-YDALLXLXSA-N
XLogP3.58
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride?
The IUPAC name of 4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride (CID 159881008) is 4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride.
What is the SMILES notation for 4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride?
The canonical SMILES for 4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride is Cc1cc(Nc2nc(N[C@H]3CCNC3)nc3cc[nH]c(=O)c23)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of 4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride?
The InChIKey is UIRWYTQCBKROTN-YDALLXLXSA-N. The full InChI is InChI=1S/C19H19F3N6O.ClH/c1-10-6-11(19(20,21)22)8-13(7-10)25-16-15-14(3-5-24-17(15)29)27-18(28-16)26-12-2-4-23-9-12;/h3,5-8,12,23H,2,4,9H2,1H3,(H,24,29)(H2,25,26,27,28);1H/t12-;/m0./s1.
What are the key properties of 4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride?
4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride has a molecular weight of 440.86 g/mol, XLogP of 3.58, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride is sourced from PubChem (CID 159881008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).