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

C32H34FN9OS — CID 90210755

IUPAC2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1CN(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCN6C)cn5)c(=O)n(Cc5nccs5)c4n3)cc2F)CCN1
InChIInChI=1S/C32H34FN9OS/c1-20-18-41(12-9-34-20)28-8-6-23(15-25(28)33)38-32-37-17-22-14-24(26-7-5-21(16-36-26)27-4-3-11-40(27)2)31(43)42(30(22)39-32)19-29-35-10-13-44-29/h5-8,10,13-17,20,27,34H,3-4,9,11-12,18-19H2,1-2H3,(H,37,38,39)
InChIKeyYXMPTVNJXTZXLF-UHFFFAOYSA-N
MW611.75 g/mol
LogP4.81
Rot. Bonds7

About 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-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-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90210755) 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-(1-methylpyrrolidin-2-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-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID90210755
Molecular FormulaC32H34FN9OS
Molecular Weight611.75 g/mol
Exact Mass611.26
IUPAC Name2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1CN(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCN6C)cn5)c(=O)n(Cc5nccs5)c4n3)cc2F)CCN1
InChIInChI=1S/C32H34FN9OS/c1-20-18-41(12-9-34-20)28-8-6-23(15-25(28)33)38-32-37-17-22-14-24(26-7-5-21(16-36-26)27-4-3-11-40(27)2)31(43)42(30(22)39-32)19-29-35-10-13-44-29/h5-8,10,13-17,20,27,34H,3-4,9,11-12,18-19H2,1-2H3,(H,37,38,39)
InChIKeyYXMPTVNJXTZXLF-UHFFFAOYSA-N
XLogP4.81
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 54.81
H-Bond Donors ≤ 52
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-(1-methylpyrrolidin-2-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-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 90210755) is 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-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-(1-methylpyrrolidin-2-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-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is CC1CN(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCN6C)cn5)c(=O)n(Cc5nccs5)c4n3)cc2F)CCN1.
What is the InChIKey of 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YXMPTVNJXTZXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN9OS/c1-20-18-41(12-9-34-20)28-8-6-23(15-25(28)33)38-32-37-17-22-14-24(26-7-5-21(16-36-26)27-4-3-11-40(27)2)31(43)42(30(22)39-32)19-29-35-10-13-44-29/h5-8,10,13-17,20,27,34H,3-4,9,11-12,18-19H2,1-2H3,(H,37,38,39).
What are the key properties of 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-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-(1-methylpyrrolidin-2-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 4.81, 7 rotatable bonds, 2 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-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90210755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).