(2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid

C19H23N5O5S — CID 135548199

IUPAC(2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid
SMILESNc1nc2c(c(=O)[nH]1)CC(CCc1ccc(C(=O)N3[C@@H](CO)C[C@H]3C(=O)O)s1)CN2
InChIInChI=1S/C19H23N5O5S/c20-19-22-15-12(16(26)23-19)5-9(7-21-15)1-2-11-3-4-14(30-11)17(27)24-10(8-25)6-13(24)18(28)29/h3-4,9-10,13,25H,1-2,5-8H2,(H,28,29)(H4,20,21,22,23,26)/t9?,10-,13+/m1/s1
InChIKeyYTTXNMLOQXNDCY-BGLCMPESSA-N
MW433.49 g/mol
LogP0.29
Rot. Bonds6

About (2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid

(2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid (PubChem CID 135548199) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is (2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid
PubChem CID135548199
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC Name(2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid
SMILESNc1nc2c(c(=O)[nH]1)CC(CCc1ccc(C(=O)N3[C@@H](CO)C[C@H]3C(=O)O)s1)CN2
InChIInChI=1S/C19H23N5O5S/c20-19-22-15-12(16(26)23-19)5-9(7-21-15)1-2-11-3-4-14(30-11)17(27)24-10(8-25)6-13(24)18(28)29/h3-4,9-10,13,25H,1-2,5-8H2,(H,28,29)(H4,20,21,22,23,26)/t9?,10-,13+/m1/s1
InChIKeyYTTXNMLOQXNDCY-BGLCMPESSA-N
XLogP0.29
TPSA161.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]acetate
CID 135848320
methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 135548177
6-[2-(5-acetyl-3-methylthiophen-2-yl)ethyl]-2-amino-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135992014
2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
CID 135444644
(6R)-2-amino-6-[2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 167287833
(6S)-2-amino-6-[2-(4-bromophenyl)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135470396
2-amino-6-[2-(5-methylfuran-2-yl)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 155782338
(6R)-2-amino-6-[2-(4-tert-butylphenyl)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 166563301
4-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl azide
CID 136814361
4-[2-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl azide
CID 136814360
(2S)-2-[[2-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-3-carbonyl]amino]pentanedioic acid
CID 135977978
5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-N-[(3S)-2,6-dioxoheptan-3-yl]-4-methylthiophene-2-carboxamide
CID 135992025

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid (CID 135548199) is (2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid is Nc1nc2c(c(=O)[nH]1)CC(CCc1ccc(C(=O)N3[C@@H](CO)C[C@H]3C(=O)O)s1)CN2.
What is the InChIKey of (2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid?
The InChIKey is YTTXNMLOQXNDCY-BGLCMPESSA-N. The full InChI is InChI=1S/C19H23N5O5S/c20-19-22-15-12(16(26)23-19)5-9(7-21-15)1-2-11-3-4-14(30-11)17(27)24-10(8-25)6-13(24)18(28)29/h3-4,9-10,13,25H,1-2,5-8H2,(H,28,29)(H4,20,21,22,23,26)/t9?,10-,13+/m1/s1.
What are the key properties of (2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid?
(2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid has a molecular weight of 433.49 g/mol, XLogP of 0.29, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]-4-(hydroxymethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 135548199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).