8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one

C31H33FN8O2 — CID 70934186

IUPAC8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc3n(C3CCCC3)c2=O)ncn1-c1ccco1
InChIInChI=1S/C31H33FN8O2/c1-19-16-33-11-12-38(19)26-10-9-22(15-25(26)32)36-31-34-17-21-14-24(28-20(2)39(18-35-28)27-8-5-13-42-27)30(41)40(29(21)37-31)23-6-3-4-7-23/h5,8-10,13-15,17-19,23,33H,3-4,6-7,11-12,16H2,1-2H3,(H,34,36,37)
InChIKeyBUMFWAGLGGLSLS-UHFFFAOYSA-N
MW568.66 g/mol
LogP5.34
Rot. Bonds6

About 8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934186) has the molecular formula C31H33FN8O2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934186
Molecular FormulaC31H33FN8O2
Molecular Weight568.66 g/mol
Exact Mass568.27
IUPAC Name8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc3n(C3CCCC3)c2=O)ncn1-c1ccco1
InChIInChI=1S/C31H33FN8O2/c1-19-16-33-11-12-38(19)26-10-9-22(15-25(26)32)36-31-34-17-21-14-24(28-20(2)39(18-35-28)27-8-5-13-42-27)30(41)40(29(21)37-31)23-6-3-4-7-23/h5,8-10,13-15,17-19,23,33H,3-4,6-7,11-12,16H2,1-2H3,(H,34,36,37)
InChIKeyBUMFWAGLGGLSLS-UHFFFAOYSA-N
XLogP5.34
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one (CID 70934186) is 8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one is Cc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc3n(C3CCCC3)c2=O)ncn1-c1ccco1.
What is the InChIKey of 8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BUMFWAGLGGLSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O2/c1-19-16-33-11-12-38(19)26-10-9-22(15-25(26)32)36-31-34-17-21-14-24(28-20(2)39(18-35-28)27-8-5-13-42-27)30(41)40(29(21)37-31)23-6-3-4-7-23/h5,8-10,13-15,17-19,23,33H,3-4,6-7,11-12,16H2,1-2H3,(H,34,36,37).
What are the key properties of 8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 568.66 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-(furan-2-yl)-5-methylimidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).