5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid

C19H16ClFN6O3 — CID 59353545

IUPAC5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESNC(=O)CCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1
InChIInChI=1S/C19H16ClFN6O3/c20-14-6-12(1-2-15(14)21)26-19-25-9-13(17(27-19)24-4-3-16(22)28)10-5-11(18(29)30)8-23-7-10/h1-2,5-9H,3-4H2,(H2,22,28)(H,29,30)(H2,24,25,26,27)
InChIKeyHWPLWCKGLPSHFB-UHFFFAOYSA-N
MW430.83 g/mol
LogP3.06
Rot. Bonds8

About 5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353545) has the molecular formula C19H16ClFN6O3 and a molecular weight of 430.83 g/mol. Its IUPAC name is 5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353545
Molecular FormulaC19H16ClFN6O3
Molecular Weight430.83 g/mol
Exact Mass430.10
IUPAC Name5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESNC(=O)CCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1
InChIInChI=1S/C19H16ClFN6O3/c20-14-6-12(1-2-15(14)21)26-19-25-9-13(17(27-19)24-4-3-16(22)28)10-5-11(18(29)30)8-23-7-10/h1-2,5-9H,3-4H2,(H2,22,28)(H,29,30)(H2,24,25,26,27)
InChIKeyHWPLWCKGLPSHFB-UHFFFAOYSA-N
XLogP3.06
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.83
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-(4-Chloro-phenylamino)-nicotinic acid
CID 1432578
4-({4-[(2-Chlorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587959
4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid
CID 56587966
Lysine clonixinate
CID 3080836
Bisanilinopyrimidine, 3n
CID 70702127
2-({2-[(2-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647254
2-({2-[(3-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647255
2-({2-[(4-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647256
2-{[5-Fluoro-2-(phenylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647269
Bisanilinopyrimidine, 4d
CID 70702131
Bisanilinopyrimidine, 6c
CID 70702135
Bisanilinopyrimidine, 6s
CID 70702146

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353545) is 5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is NC(=O)CCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1.
What is the InChIKey of 5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is HWPLWCKGLPSHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O3/c20-14-6-12(1-2-15(14)21)26-19-25-9-13(17(27-19)24-4-3-16(22)28)10-5-11(18(29)30)8-23-7-10/h1-2,5-9H,3-4H2,(H2,22,28)(H,29,30)(H2,24,25,26,27).
What are the key properties of 5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 430.83 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-amino-3-oxopropyl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).