2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

C32H34FN9OS — CID 71249824

IUPAC2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1CN(c2ccc(Nc3ncc4cc(-c5ccc(C6CCNCC6)cn5)c(=O)n(Cc5nccs5)c4n3)cc2F)CCN1
InChIInChI=1S/C32H34FN9OS/c1-20-18-41(12-10-35-20)28-5-3-24(15-26(28)33)39-32-38-17-23-14-25(27-4-2-22(16-37-27)21-6-8-34-9-7-21)31(43)42(30(23)40-32)19-29-36-11-13-44-29/h2-5,11,13-17,20-21,34-35H,6-10,12,18-19H2,1H3,(H,38,39,40)
InChIKeyIDOWHMCNIPUSBP-UHFFFAOYSA-N
MW611.75 g/mol
LogP4.51
Rot. Bonds7

About 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249824) has the molecular formula C32H34FN9OS and a molecular weight of 611.75 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID71249824
Molecular FormulaC32H34FN9OS
Molecular Weight611.75 g/mol
Exact Mass611.26
IUPAC Name2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1CN(c2ccc(Nc3ncc4cc(-c5ccc(C6CCNCC6)cn5)c(=O)n(Cc5nccs5)c4n3)cc2F)CCN1
InChIInChI=1S/C32H34FN9OS/c1-20-18-41(12-10-35-20)28-5-3-24(15-26(28)33)39-32-38-17-23-14-25(27-4-2-22(16-37-27)21-6-8-34-9-7-21)31(43)42(30(23)40-32)19-29-36-11-13-44-29/h2-5,11,13-17,20-21,34-35H,6-10,12,18-19H2,1H3,(H,38,39,40)
InChIKeyIDOWHMCNIPUSBP-UHFFFAOYSA-N
XLogP4.51
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 71249824) is 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is CC1CN(c2ccc(Nc3ncc4cc(-c5ccc(C6CCNCC6)cn5)c(=O)n(Cc5nccs5)c4n3)cc2F)CCN1.
What is the InChIKey of 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IDOWHMCNIPUSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN9OS/c1-20-18-41(12-10-35-20)28-5-3-24(15-26(28)33)39-32-38-17-23-14-25(27-4-2-22(16-37-27)21-6-8-34-9-7-21)31(43)42(30(23)40-32)19-29-36-11-13-44-29/h2-5,11,13-17,20-21,34-35H,6-10,12,18-19H2,1H3,(H,38,39,40).
What are the key properties of 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 611.75 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).