2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

C27H30FN7O3 — CID 156511116

IUPAC2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)c(F)c4)nc32)C1
InChIInChI=1S/C27H30FN7O3/c1-3-24(37)34-16-19(17-34)8-9-35-25(38)7-4-20-15-29-27(31-26(20)35)30-21-5-6-23(22(28)14-21)33-12-10-32(11-13-33)18(2)36/h3-7,14-15,19H,1,8-13,16-17H2,2H3,(H,29,30,31)
InChIKeyILIBPGXZJSROPG-UHFFFAOYSA-N
MW519.58 g/mol
LogP2.38
Rot. Bonds7

About 2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156511116) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID156511116
Molecular FormulaC27H30FN7O3
Molecular Weight519.58 g/mol
Exact Mass519.24
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)c(F)c4)nc32)C1
InChIInChI=1S/C27H30FN7O3/c1-3-24(37)34-16-19(17-34)8-9-35-25(38)7-4-20-15-29-27(31-26(20)35)30-21-5-6-23(22(28)14-21)33-12-10-32(11-13-33)18(2)36/h3-7,14-15,19H,1,8-13,16-17H2,2H3,(H,29,30,31)
InChIKeyILIBPGXZJSROPG-UHFFFAOYSA-N
XLogP2.38
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 156511116) is 2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)c(F)c4)nc32)C1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ILIBPGXZJSROPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-3-24(37)34-16-19(17-34)8-9-35-25(38)7-4-20-15-29-27(31-26(20)35)30-21-5-6-23(22(28)14-21)33-12-10-32(11-13-33)18(2)36/h3-7,14-15,19H,1,8-13,16-17H2,2H3,(H,29,30,31).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?
2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 519.58 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156511116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).