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

C19H17ClFN5O2 — CID 59353343

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-(propan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC(C)Nc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1
InChIInChI=1S/C19H17ClFN5O2/c1-10(2)24-17-14(11-5-12(18(27)28)8-22-7-11)9-23-19(26-17)25-13-3-4-16(21)15(20)6-13/h3-10H,1-2H3,(H,27,28)(H2,23,24,25,26)
InChIKeyRAUUEVRIJPHPEP-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.59
Rot. Bonds6

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

5-[2-(3-chloro-4-fluoroanilino)-4-(propan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353343) has the molecular formula C19H17ClFN5O2 and a molecular weight of 401.83 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-(propan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-(propan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353343
Molecular FormulaC19H17ClFN5O2
Molecular Weight401.83 g/mol
Exact Mass401.11
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-(propan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC(C)Nc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1
InChIInChI=1S/C19H17ClFN5O2/c1-10(2)24-17-14(11-5-12(18(27)28)8-22-7-11)9-23-19(26-17)25-13-3-4-16(21)15(20)6-13/h3-10H,1-2H3,(H,27,28)(H2,23,24,25,26)
InChIKeyRAUUEVRIJPHPEP-UHFFFAOYSA-N
XLogP4.59
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[2-(3-chloro-4-fluoroanilino)-4-(propan-2-ylamino)pyrimidin-5-yl]pyridine-3-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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(propan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(propan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353343) is 5-[2-(3-chloro-4-fluoroanilino)-4-(propan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-(propan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-(propan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid is CC(C)Nc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-(propan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is RAUUEVRIJPHPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O2/c1-10(2)24-17-14(11-5-12(18(27)28)8-22-7-11)9-23-19(26-17)25-13-3-4-16(21)15(20)6-13/h3-10H,1-2H3,(H,27,28)(H2,23,24,25,26).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-(propan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-(propan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 401.83 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-(propan-2-ylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).