6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C30H28ClFN6OS — CID 89474081

IUPAC6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ncc(-c2cc(Cl)c(-c3cc4cnc(Nc5ccc(C6CCN(C)CC6)cc5)nc4n(C)c3=O)cc2F)s1
InChIInChI=1S/C30H28ClFN6OS/c1-17-33-16-27(40-17)24-13-25(31)22(14-26(24)32)23-12-20-15-34-30(36-28(20)38(3)29(23)39)35-21-6-4-18(5-7-21)19-8-10-37(2)11-9-19/h4-7,12-16,19H,8-11H2,1-3H3,(H,34,35,36)
InChIKeyOJQSUKOMUTUJLC-UHFFFAOYSA-N
MW575.11 g/mol
LogP6.77
Rot. Bonds5

About 6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89474081) has the molecular formula C30H28ClFN6OS and a molecular weight of 575.11 g/mol. Its IUPAC name is 6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID89474081
Molecular FormulaC30H28ClFN6OS
Molecular Weight575.11 g/mol
Exact Mass574.17
IUPAC Name6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ncc(-c2cc(Cl)c(-c3cc4cnc(Nc5ccc(C6CCN(C)CC6)cc5)nc4n(C)c3=O)cc2F)s1
InChIInChI=1S/C30H28ClFN6OS/c1-17-33-16-27(40-17)24-13-25(31)22(14-26(24)32)23-12-20-15-34-30(36-28(20)38(3)29(23)39)35-21-6-4-18(5-7-21)19-8-10-37(2)11-9-19/h4-7,12-16,19H,8-11H2,1-3H3,(H,34,35,36)
InChIKeyOJQSUKOMUTUJLC-UHFFFAOYSA-N
XLogP6.77
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 89474081) is 6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is Cc1ncc(-c2cc(Cl)c(-c3cc4cnc(Nc5ccc(C6CCN(C)CC6)cc5)nc4n(C)c3=O)cc2F)s1.
What is the InChIKey of 6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is OJQSUKOMUTUJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6OS/c1-17-33-16-27(40-17)24-13-25(31)22(14-26(24)32)23-12-20-15-34-30(36-28(20)38(3)29(23)39)35-21-6-4-18(5-7-21)19-8-10-37(2)11-9-19/h4-7,12-16,19H,8-11H2,1-3H3,(H,34,35,36).
What are the key properties of 6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 575.11 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-fluoro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89474081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).