(3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid

C23H27N5O4 — CID 68740053

IUPAC(3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCc1ccccc1-c1cc2c(n(C3CCOC3)c1=O)NC(N[C@H]1CCN(C(=O)O)C1)=NC2
InChIInChI=1S/C23H27N5O4/c1-14-4-2-3-5-18(14)19-10-15-11-24-22(25-16-6-8-27(12-16)23(30)31)26-20(15)28(21(19)29)17-7-9-32-13-17/h2-5,10,16-17H,6-9,11-13H2,1H3,(H,30,31)(H2,24,25,26)/t16-,17?/m0/s1
InChIKeyMZYPVPRSOVJDAL-BHWOMJMDSA-N
MW437.50 g/mol
LogP2.41
Rot. Bonds3

About (3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid

(3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 68740053) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is (3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID68740053
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name(3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCc1ccccc1-c1cc2c(n(C3CCOC3)c1=O)NC(N[C@H]1CCN(C(=O)O)C1)=NC2
InChIInChI=1S/C23H27N5O4/c1-14-4-2-3-5-18(14)19-10-15-11-24-22(25-16-6-8-27(12-16)23(30)31)26-20(15)28(21(19)29)17-7-9-32-13-17/h2-5,10,16-17H,6-9,11-13H2,1H3,(H,30,31)(H2,24,25,26)/t16-,17?/m0/s1
InChIKeyMZYPVPRSOVJDAL-BHWOMJMDSA-N
XLogP2.41
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid (CID 68740053) is (3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid is Cc1ccccc1-c1cc2c(n(C3CCOC3)c1=O)NC(N[C@H]1CCN(C(=O)O)C1)=NC2.
What is the InChIKey of (3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is MZYPVPRSOVJDAL-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-14-4-2-3-5-18(14)19-10-15-11-24-22(25-16-6-8-27(12-16)23(30)31)26-20(15)28(21(19)29)17-7-9-32-13-17/h2-5,10,16-17H,6-9,11-13H2,1H3,(H,30,31)(H2,24,25,26)/t16-,17?/m0/s1.
What are the key properties of (3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 437.50 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-(2-methylphenyl)-7-oxo-8-(oxolan-3-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68740053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).