2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C34H33FN8O4S2 — CID 90078813

IUPAC2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccccc1C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ncsc2S(=O)(=O)N2CCOCC2)c1=O
InChIInChI=1S/C34H33FN8O4S2/c1-23-4-2-3-5-24(23)6-7-25-18-26-20-37-34(39-27-8-9-30(28(35)19-27)41-12-10-36-11-13-41)40-31(26)43(32(25)44)21-29-33(48-22-38-29)49(45,46)42-14-16-47-17-15-42/h2-5,8-9,18-20,22,36H,10-17,21H2,1H3,(H,37,39,40)
InChIKeyPFPQEYFUGVJWOE-UHFFFAOYSA-N
MW700.82 g/mol
LogP3.32
Rot. Bonds7

About 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90078813) has the molecular formula C34H33FN8O4S2 and a molecular weight of 700.82 g/mol. Its IUPAC name is 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID90078813
Molecular FormulaC34H33FN8O4S2
Molecular Weight700.82 g/mol
Exact Mass700.21
IUPAC Name2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccccc1C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ncsc2S(=O)(=O)N2CCOCC2)c1=O
InChIInChI=1S/C34H33FN8O4S2/c1-23-4-2-3-5-24(23)6-7-25-18-26-20-37-34(39-27-8-9-30(28(35)19-27)41-12-10-36-11-13-41)40-31(26)43(32(25)44)21-29-33(48-22-38-29)49(45,46)42-14-16-47-17-15-42/h2-5,8-9,18-20,22,36H,10-17,21H2,1H3,(H,37,39,40)
InChIKeyPFPQEYFUGVJWOE-UHFFFAOYSA-N
XLogP3.32
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.82
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 90078813) is 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ncsc2S(=O)(=O)N2CCOCC2)c1=O.
What is the InChIKey of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PFPQEYFUGVJWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN8O4S2/c1-23-4-2-3-5-24(23)6-7-25-18-26-20-37-34(39-27-8-9-30(28(35)19-27)41-12-10-36-11-13-41)40-31(26)43(32(25)44)21-29-33(48-22-38-29)49(45,46)42-14-16-47-17-15-42/h2-5,8-9,18-20,22,36H,10-17,21H2,1H3,(H,37,39,40).
What are the key properties of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 700.82 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfonyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90078813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).