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

C32H32ClN7O2 — CID 70934537

IUPAC6-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3ccc(OC)nc3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C32H32ClN7O2/c1-4-40-30-23(20-35-32(37-30)36-24-7-9-25(10-8-24)39-15-13-38(2)14-16-39)17-27(31(40)41)26-11-5-21(18-28(26)33)22-6-12-29(42-3)34-19-22/h5-12,17-20H,4,13-16H2,1-3H3,(H,35,36,37)
InChIKeyMWBYQKZROOZQMY-UHFFFAOYSA-N
MW582.11 g/mol
LogP5.70
Rot. Bonds7

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

6-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934537) has the molecular formula C32H32ClN7O2 and a molecular weight of 582.11 g/mol. Its IUPAC name is 6-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934537
Molecular FormulaC32H32ClN7O2
Molecular Weight582.11 g/mol
Exact Mass581.23
IUPAC Name6-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3ccc(OC)nc3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C32H32ClN7O2/c1-4-40-30-23(20-35-32(37-30)36-24-7-9-25(10-8-24)39-15-13-38(2)14-16-39)17-27(31(40)41)26-11-5-21(18-28(26)33)22-6-12-29(42-3)34-19-22/h5-12,17-20H,4,13-16H2,1-3H3,(H,35,36,37)
InChIKeyMWBYQKZROOZQMY-UHFFFAOYSA-N
XLogP5.70
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.11
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 6-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 70934537) is 6-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3ccc(OC)nc3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 6-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MWBYQKZROOZQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN7O2/c1-4-40-30-23(20-35-32(37-30)36-24-7-9-25(10-8-24)39-15-13-38(2)14-16-39)17-27(31(40)41)26-11-5-21(18-28(26)33)22-6-12-29(42-3)34-19-22/h5-12,17-20H,4,13-16H2,1-3H3,(H,35,36,37).
What are the key properties of 6-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 582.11 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).