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

C33H31ClF2N6O — CID 89473925

IUPAC6-[2-chloro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3ccc(F)nc3C)cc2Cl)cc2cnc(Nc3ccc(C4CCN(C)CC4)c(F)c3)nc21
InChIInChI=1S/C33H31ClF2N6O/c1-4-42-31-22(15-27(32(42)43)26-7-5-21(16-28(26)34)24-9-10-30(36)38-19(24)2)18-37-33(40-31)39-23-6-8-25(29(35)17-23)20-11-13-41(3)14-12-20/h5-10,15-18,20H,4,11-14H2,1-3H3,(H,37,39,40)
InChIKeyOBKXEYBUNGHSCL-UHFFFAOYSA-N
MW601.10 g/mol
LogP7.33
Rot. Bonds6

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

6-[2-chloro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89473925) has the molecular formula C33H31ClF2N6O and a molecular weight of 601.10 g/mol. Its IUPAC name is 6-[2-chloro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID89473925
Molecular FormulaC33H31ClF2N6O
Molecular Weight601.10 g/mol
Exact Mass600.22
IUPAC Name6-[2-chloro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3ccc(F)nc3C)cc2Cl)cc2cnc(Nc3ccc(C4CCN(C)CC4)c(F)c3)nc21
InChIInChI=1S/C33H31ClF2N6O/c1-4-42-31-22(15-27(32(42)43)26-7-5-21(16-28(26)34)24-9-10-30(36)38-19(24)2)18-37-33(40-31)39-23-6-8-25(29(35)17-23)20-11-13-41(3)14-12-20/h5-10,15-18,20H,4,11-14H2,1-3H3,(H,37,39,40)
InChIKeyOBKXEYBUNGHSCL-UHFFFAOYSA-N
XLogP7.33
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.10
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 89473925) is 6-[2-chloro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3ccc(F)nc3C)cc2Cl)cc2cnc(Nc3ccc(C4CCN(C)CC4)c(F)c3)nc21.
What is the InChIKey of 6-[2-chloro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is OBKXEYBUNGHSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF2N6O/c1-4-42-31-22(15-27(32(42)43)26-7-5-21(16-28(26)34)24-9-10-30(36)38-19(24)2)18-37-33(40-31)39-23-6-8-25(29(35)17-23)20-11-13-41(3)14-12-20/h5-10,15-18,20H,4,11-14H2,1-3H3,(H,37,39,40).
What are the key properties of 6-[2-chloro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 601.10 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89473925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).