4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C17H15ClN6O2 — CID 151425197

IUPAC4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(-c3ccnc(Cl)c3)nc3cnccc23)CC1
InChIInChI=1S/C17H15ClN6O2/c18-14-9-11(1-4-20-14)15-21-13-10-19-3-2-12(13)16(22-15)23-5-7-24(8-6-23)17(25)26/h1-4,9-10H,5-8H2,(H,25,26)
InChIKeyPBJHJKJBSLTXAV-UHFFFAOYSA-N
MW370.80 g/mol
LogP2.54
Rot. Bonds2

About 4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 151425197) has the molecular formula C17H15ClN6O2 and a molecular weight of 370.80 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID151425197
Molecular FormulaC17H15ClN6O2
Molecular Weight370.80 g/mol
Exact Mass370.09
IUPAC Name4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(-c3ccnc(Cl)c3)nc3cnccc23)CC1
InChIInChI=1S/C17H15ClN6O2/c18-14-9-11(1-4-20-14)15-21-13-10-19-3-2-12(13)16(22-15)23-5-7-24(8-6-23)17(25)26/h1-4,9-10H,5-8H2,(H,25,26)
InChIKeyPBJHJKJBSLTXAV-UHFFFAOYSA-N
XLogP2.54
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(8-propyl-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
CID 86716680
phenyl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone
CID 2480686
1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxamide
CID 46899714
4-bromo-3-(2-chloro-4-pyridinyl)-1-piperidin-1-yl-2,6-naphthyridine
CID 141220298
ethyl 4-(2-pyridin-3-ylquinazolin-4-yl)piperazine-1-carboxylate
CID 4880874
1-[4-[2-(3,4-difluorophenyl)quinazolin-4-yl]piperazin-1-yl]ethanone
CID 25133124
4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid
CID 67362388
1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 87241865
4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid
CID 87799589
2-(2-chloro-4-pyridinyl)-5-cyclopropylpyrido[3,4-d]pyrimidine
CID 141413145
4-[5,6-dichloro-2-(2-fluoro-4-pyridinyl)pyrimidin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid
CID 134367827
(3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol
CID 90100014

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 151425197) is 4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc(-c3ccnc(Cl)c3)nc3cnccc23)CC1.
What is the InChIKey of 4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is PBJHJKJBSLTXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2/c18-14-9-11(1-4-20-14)15-21-13-10-19-3-2-12(13)16(22-15)23-5-7-24(8-6-23)17(25)26/h1-4,9-10H,5-8H2,(H,25,26).
What are the key properties of 4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 370.80 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-4-pyridinyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 151425197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).