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

C19H19F3N6O — CID 58494237

IUPAC4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCc1cc(Nc2nc(N[C@H]3CCNC3)nc3cc[nH]c(=O)c23)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N6O/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)/t12-/m0/s1
InChIKeyNTNHCCILAAFATR-LBPRGKRZSA-N
MW404.40 g/mol
LogP3.16
Rot. Bonds4

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

4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 58494237) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 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.

Molecular Properties

Compound Name4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID58494237
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCc1cc(Nc2nc(N[C@H]3CCNC3)nc3cc[nH]c(=O)c23)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N6O/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)/t12-/m0/s1
InChIKeyNTNHCCILAAFATR-LBPRGKRZSA-N
XLogP3.16
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.16
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?
The IUPAC name of 4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one (CID 58494237) is 4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one.
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?
The canonical SMILES for 4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one is Cc1cc(Nc2nc(N[C@H]3CCNC3)nc3cc[nH]c(=O)c23)cc(C(F)(F)F)c1.
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?
The InChIKey is NTNHCCILAAFATR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19F3N6O/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)/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?
4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 404.40 g/mol, XLogP of 3.16, 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 is sourced from PubChem (CID 58494237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).