2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one

C33H33FN8O3 — CID 70934372

IUPAC2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(-c2ccoc2)ncc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(CC(=O)N2CCCC2)c1=O
InChIInChI=1S/C33H33FN8O3/c1-21-14-28(22-6-13-45-20-22)36-18-26(21)25-15-23-17-37-33(38-24-4-5-29(27(34)16-24)40-11-7-35-8-12-40)39-31(23)42(32(25)44)19-30(43)41-9-2-3-10-41/h4-6,13-18,20,35H,2-3,7-12,19H2,1H3,(H,37,38,39)
InChIKeyZJDUKTYTIPFXKR-UHFFFAOYSA-N
MW608.68 g/mol
LogP4.34
Rot. Bonds7

About 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one

2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934372) has the molecular formula C33H33FN8O3 and a molecular weight of 608.68 g/mol. Its IUPAC name is 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934372
Molecular FormulaC33H33FN8O3
Molecular Weight608.68 g/mol
Exact Mass608.27
IUPAC Name2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(-c2ccoc2)ncc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(CC(=O)N2CCCC2)c1=O
InChIInChI=1S/C33H33FN8O3/c1-21-14-28(22-6-13-45-20-22)36-18-26(21)25-15-23-17-37-33(38-24-4-5-29(27(34)16-24)40-11-7-35-8-12-40)39-31(23)42(32(25)44)19-30(43)41-9-2-3-10-41/h4-6,13-18,20,35H,2-3,7-12,19H2,1H3,(H,37,38,39)
InChIKeyZJDUKTYTIPFXKR-UHFFFAOYSA-N
XLogP4.34
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.68
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one (CID 70934372) is 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one is Cc1cc(-c2ccoc2)ncc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(CC(=O)N2CCCC2)c1=O.
What is the InChIKey of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZJDUKTYTIPFXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O3/c1-21-14-28(22-6-13-45-20-22)36-18-26(21)25-15-23-17-37-33(38-24-4-5-29(27(34)16-24)40-11-7-35-8-12-40)39-31(23)42(32(25)44)19-30(43)41-9-2-3-10-41/h4-6,13-18,20,35H,2-3,7-12,19H2,1H3,(H,37,38,39).
What are the key properties of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 608.68 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[6-(furan-3-yl)-4-methyl-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).