(3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid

C15H14N6O4 — CID 136644282

IUPAC(3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](c2[nH]ncc2Oc2nc3cnccc3c(=O)[nH]2)C1
InChIInChI=1S/C15H14N6O4/c22-13-9-1-3-16-5-10(9)18-14(19-13)25-11-6-17-20-12(11)8-2-4-21(7-8)15(23)24/h1,3,5-6,8H,2,4,7H2,(H,17,20)(H,23,24)(H,18,19,22)/t8-/m0/s1
InChIKeyHZSDTKPWGAACAG-QMMMGPOBSA-N
MW342.32 g/mol
LogP1.30
Rot. Bonds3

About (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid

(3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid (PubChem CID 136644282) has the molecular formula C15H14N6O4 and a molecular weight of 342.32 g/mol. Its IUPAC name is (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid
PubChem CID136644282
Molecular FormulaC15H14N6O4
Molecular Weight342.32 g/mol
Exact Mass342.11
IUPAC Name(3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](c2[nH]ncc2Oc2nc3cnccc3c(=O)[nH]2)C1
InChIInChI=1S/C15H14N6O4/c22-13-9-1-3-16-5-10(9)18-14(19-13)25-11-6-17-20-12(11)8-2-4-21(7-8)15(23)24/h1,3,5-6,8H,2,4,7H2,(H,17,20)(H,23,24)(H,18,19,22)/t8-/m0/s1
InChIKeyHZSDTKPWGAACAG-QMMMGPOBSA-N
XLogP1.30
TPSA137.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid
CID 136644270
tert-butyl (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 140700542
(3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid
CID 136644269
2-[1-[(3S)-1-[2-(methylamino)acetyl]pyrrolidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136959976
3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile
CID 137117920
2-[1-[(3S)-1-ethylsulfonylpiperidin-3-yl]pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136959882
2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953408
2-[3-fluoro-5-(morpholine-4-carbonyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002066
2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137286843
2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137231246
2-[(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002340
2-[4-(1,3-dihydroisoindol-2-yl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953399

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid (CID 136644282) is (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](c2[nH]ncc2Oc2nc3cnccc3c(=O)[nH]2)C1.
What is the InChIKey of (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is HZSDTKPWGAACAG-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14N6O4/c22-13-9-1-3-16-5-10(9)18-14(19-13)25-11-6-17-20-12(11)8-2-4-21(7-8)15(23)24/h1,3,5-6,8H,2,4,7H2,(H,17,20)(H,23,24)(H,18,19,22)/t8-/m0/s1.
What are the key properties of (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid?
(3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 342.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 136644282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).