2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one

C33H36FN11O3S — CID 71249787

IUPAC2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(-c2cnccn2)ncc1-c1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(C2CCN(S(C)(=O)=O)CC2)c1=O
InChIInChI=1S/C33H36FN11O3S/c1-20-19-43(13-10-36-20)29-5-4-23(15-27(29)34)41-33-39-16-22-14-25(26-17-38-30(40-21(26)2)28-18-35-8-9-37-28)32(46)45(31(22)42-33)24-6-11-44(12-7-24)49(3,47)48/h4-5,8-9,14-18,20,24,36H,6-7,10-13,19H2,1-3H3,(H,39,41,42)
InChIKeySUOMIFNJAXYLES-UHFFFAOYSA-N
MW685.79 g/mol
LogP3.29
Rot. Bonds7

About 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one

2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249787) has the molecular formula C33H36FN11O3S and a molecular weight of 685.79 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID71249787
Molecular FormulaC33H36FN11O3S
Molecular Weight685.79 g/mol
Exact Mass685.27
IUPAC Name2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(-c2cnccn2)ncc1-c1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(C2CCN(S(C)(=O)=O)CC2)c1=O
InChIInChI=1S/C33H36FN11O3S/c1-20-19-43(13-10-36-20)29-5-4-23(15-27(29)34)41-33-39-16-22-14-25(26-17-38-30(40-21(26)2)28-18-35-8-9-37-28)32(46)45(31(22)42-33)24-6-11-44(12-7-24)49(3,47)48/h4-5,8-9,14-18,20,24,36H,6-7,10-13,19H2,1-3H3,(H,39,41,42)
InChIKeySUOMIFNJAXYLES-UHFFFAOYSA-N
XLogP3.29
TPSA164.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.79
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (CID 71249787) is 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is Cc1nc(-c2cnccn2)ncc1-c1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(C2CCN(S(C)(=O)=O)CC2)c1=O.
What is the InChIKey of 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SUOMIFNJAXYLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN11O3S/c1-20-19-43(13-10-36-20)29-5-4-23(15-27(29)34)41-33-39-16-22-14-25(26-17-38-30(40-21(26)2)28-18-35-8-9-37-28)32(46)45(31(22)42-33)24-6-11-44(12-7-24)49(3,47)48/h4-5,8-9,14-18,20,24,36H,6-7,10-13,19H2,1-3H3,(H,39,41,42).
What are the key properties of 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 685.79 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).