4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid

C24H22ClN5O3 — CID 58628197

IUPAC4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)COCc1nc(Nc2ccc(C(=O)O)cc2)c2ccc(-c3ncccc3Cl)nc2n1
InChIInChI=1S/C24H22ClN5O3/c1-14(2)12-33-13-20-29-22(27-16-7-5-15(6-8-16)24(31)32)17-9-10-19(28-23(17)30-20)21-18(25)4-3-11-26-21/h3-11,14H,12-13H2,1-2H3,(H,31,32)(H,27,28,29,30)
InChIKeyCQVHYLLACIOEIG-UHFFFAOYSA-N
MW463.93 g/mol
LogP5.35
Rot. Bonds8

About 4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid

4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 58628197) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid
PubChem CID58628197
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)COCc1nc(Nc2ccc(C(=O)O)cc2)c2ccc(-c3ncccc3Cl)nc2n1
InChIInChI=1S/C24H22ClN5O3/c1-14(2)12-33-13-20-29-22(27-16-7-5-15(6-8-16)24(31)32)17-9-10-19(28-23(17)30-20)21-18(25)4-3-11-26-21/h3-11,14H,12-13H2,1-2H3,(H,31,32)(H,27,28,29,30)
InChIKeyCQVHYLLACIOEIG-UHFFFAOYSA-N
XLogP5.35
TPSA110.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid (CID 58628197) is 4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid is CC(C)COCc1nc(Nc2ccc(C(=O)O)cc2)c2ccc(-c3ncccc3Cl)nc2n1.
What is the InChIKey of 4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is CQVHYLLACIOEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c1-14(2)12-33-13-20-29-22(27-16-7-5-15(6-8-16)24(31)32)17-9-10-19(28-23(17)30-20)21-18(25)4-3-11-26-21/h3-11,14H,12-13H2,1-2H3,(H,31,32)(H,27,28,29,30).
What are the key properties of 4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 463.93 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3-chloro-2-pyridinyl)-2-(2-methylpropoxymethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 58628197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).