3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one

C20H19F3N4O3 — CID 66959555

IUPAC3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(O)C(F)(F)F)cc3)nc(N[C@@H]3CCOC3)c2c1=O
InChIInChI=1S/C20H19F3N4O3/c1-27-10-24-15-8-14(11-2-4-12(5-3-11)17(28)20(21,22)23)26-18(16(15)19(27)29)25-13-6-7-30-9-13/h2-5,8,10,13,17,28H,6-7,9H2,1H3,(H,25,26)/t13-,17?/m1/s1
InChIKeyTVXZOFVFLQWKOS-FWJOYPJLSA-N
MW420.39 g/mol
LogP2.79
Rot. Bonds4

About 3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one

3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959555) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is 3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959555
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(O)C(F)(F)F)cc3)nc(N[C@@H]3CCOC3)c2c1=O
InChIInChI=1S/C20H19F3N4O3/c1-27-10-24-15-8-14(11-2-4-12(5-3-11)17(28)20(21,22)23)26-18(16(15)19(27)29)25-13-6-7-30-9-13/h2-5,8,10,13,17,28H,6-7,9H2,1H3,(H,25,26)/t13-,17?/m1/s1
InChIKeyTVXZOFVFLQWKOS-FWJOYPJLSA-N
XLogP2.79
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one (CID 66959555) is 3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(C(O)C(F)(F)F)cc3)nc(N[C@@H]3CCOC3)c2c1=O.
What is the InChIKey of 3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is TVXZOFVFLQWKOS-FWJOYPJLSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-27-10-24-15-8-14(11-2-4-12(5-3-11)17(28)20(21,22)23)26-18(16(15)19(27)29)25-13-6-7-30-9-13/h2-5,8,10,13,17,28H,6-7,9H2,1H3,(H,25,26)/t13-,17?/m1/s1.
What are the key properties of 3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 420.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[(3R)-oxolan-3-yl]amino]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).