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

C34H34ClFN6O — CID 89473918

IUPAC6-[2-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(-c6ccc(C)nc6F)cc5Cl)c(=O)n(CC)c4n3)cc2)CC1
InChIInChI=1S/C34H34ClFN6O/c1-4-41-16-14-23(15-17-41)22-7-10-26(11-8-22)39-34-37-20-25-18-29(33(43)42(5-2)32(25)40-34)28-13-9-24(19-30(28)35)27-12-6-21(3)38-31(27)36/h6-13,18-20,23H,4-5,14-17H2,1-3H3,(H,37,39,40)
InChIKeyBVXQXESASSNNDK-UHFFFAOYSA-N
MW597.14 g/mol
LogP7.58
Rot. Bonds7

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

6-[2-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89473918) has the molecular formula C34H34ClFN6O and a molecular weight of 597.14 g/mol. Its IUPAC name is 6-[2-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID89473918
Molecular FormulaC34H34ClFN6O
Molecular Weight597.14 g/mol
Exact Mass596.25
IUPAC Name6-[2-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(-c6ccc(C)nc6F)cc5Cl)c(=O)n(CC)c4n3)cc2)CC1
InChIInChI=1S/C34H34ClFN6O/c1-4-41-16-14-23(15-17-41)22-7-10-26(11-8-22)39-34-37-20-25-18-29(33(43)42(5-2)32(25)40-34)28-13-9-24(19-30(28)35)27-12-6-21(3)38-31(27)36/h6-13,18-20,23H,4-5,14-17H2,1-3H3,(H,37,39,40)
InChIKeyBVXQXESASSNNDK-UHFFFAOYSA-N
XLogP7.58
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.14
LogP ≤ 57.58
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-(2-fluoro-6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 89473918) is 6-[2-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(-c6ccc(C)nc6F)cc5Cl)c(=O)n(CC)c4n3)cc2)CC1.
What is the InChIKey of 6-[2-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BVXQXESASSNNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN6O/c1-4-41-16-14-23(15-17-41)22-7-10-26(11-8-22)39-34-37-20-25-18-29(33(43)42(5-2)32(25)40-34)28-13-9-24(19-30(28)35)27-12-6-21(3)38-31(27)36/h6-13,18-20,23H,4-5,14-17H2,1-3H3,(H,37,39,40).
What are the key properties of 6-[2-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 597.14 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(2-fluoro-6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89473918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).