1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid

C24H23FN4O2 — CID 46175174

IUPAC1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(Nc3nc(Nc4cccc(F)c4)nc4c3CCC4)cc2)CCC1
InChIInChI=1S/C24H23FN4O2/c25-16-4-1-5-18(14-16)27-23-28-20-7-2-6-19(20)21(29-23)26-17-10-8-15(9-11-17)24(22(30)31)12-3-13-24/h1,4-5,8-11,14H,2-3,6-7,12-13H2,(H,30,31)(H2,26,27,28,29)
InChIKeyGWBWPXZAJNFPAS-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.10
Rot. Bonds6

About 1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid

1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid (PubChem CID 46175174) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid
PubChem CID46175174
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(Nc3nc(Nc4cccc(F)c4)nc4c3CCC4)cc2)CCC1
InChIInChI=1S/C24H23FN4O2/c25-16-4-1-5-18(14-16)27-23-28-20-7-2-6-19(20)21(29-23)26-17-10-8-15(9-11-17)24(22(30)31)12-3-13-24/h1,4-5,8-11,14H,2-3,6-7,12-13H2,(H,30,31)(H2,26,27,28,29)
InChIKeyGWBWPXZAJNFPAS-UHFFFAOYSA-N
XLogP5.10
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid (CID 46175174) is 1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccc(Nc3nc(Nc4cccc(F)c4)nc4c3CCC4)cc2)CCC1.
What is the InChIKey of 1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is GWBWPXZAJNFPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c25-16-4-1-5-18(14-16)27-23-28-20-7-2-6-19(20)21(29-23)26-17-10-8-15(9-11-17)24(22(30)31)12-3-13-24/h1,4-5,8-11,14H,2-3,6-7,12-13H2,(H,30,31)(H2,26,27,28,29).
What are the key properties of 1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 418.47 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 46175174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).