4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid

C20H16ClFN4O2 — CID 21104327

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESCC1CCc2nc(-c3cc(Cl)ccc3F)nc(Nc3ccncc3C(=O)O)c21
InChIInChI=1S/C20H16ClFN4O2/c1-10-2-5-16-17(10)19(24-15-6-7-23-9-13(15)20(27)28)26-18(25-16)12-8-11(21)3-4-14(12)22/h3-4,6-10H,2,5H2,1H3,(H,27,28)(H,23,24,25,26)
InChIKeyGIFJYLYLKBNDGB-UHFFFAOYSA-N
MW398.83 g/mol
LogP4.82
Rot. Bonds4

About 4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid

4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid (PubChem CID 21104327) has the molecular formula C20H16ClFN4O2 and a molecular weight of 398.83 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
PubChem CID21104327
Molecular FormulaC20H16ClFN4O2
Molecular Weight398.83 g/mol
Exact Mass398.09
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESCC1CCc2nc(-c3cc(Cl)ccc3F)nc(Nc3ccncc3C(=O)O)c21
InChIInChI=1S/C20H16ClFN4O2/c1-10-2-5-16-17(10)19(24-15-6-7-23-9-13(15)20(27)28)26-18(25-16)12-8-11(21)3-4-14(12)22/h3-4,6-10H,2,5H2,1H3,(H,27,28)(H,23,24,25,26)
InChIKeyGIFJYLYLKBNDGB-UHFFFAOYSA-N
XLogP4.82
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid (CID 21104327) is 4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid is CC1CCc2nc(-c3cc(Cl)ccc3F)nc(Nc3ccncc3C(=O)O)c21.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is GIFJYLYLKBNDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2/c1-10-2-5-16-17(10)19(24-15-6-7-23-9-13(15)20(27)28)26-18(25-16)12-8-11(21)3-4-14(12)22/h3-4,6-10H,2,5H2,1H3,(H,27,28)(H,23,24,25,26).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 398.83 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 21104327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).