6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C30H28ClN7O2 — CID 51354532

IUPAC6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cncnc3)cc2Cl)cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc21
InChIInChI=1S/C30H28ClN7O2/c1-3-38-28-21(12-25(29(38)39)24-9-6-20(13-26(24)31)22-14-32-18-33-15-22)16-34-30(36-28)35-23-7-4-19(5-8-23)27-17-37(2)10-11-40-27/h4-9,12-16,18,27H,3,10-11,17H2,1-2H3,(H,34,35,36)
InChIKeyBTIBBKCAGGFLMC-UHFFFAOYSA-N
MW554.05 g/mol
LogP5.34
Rot. Bonds6

About 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 51354532) has the molecular formula C30H28ClN7O2 and a molecular weight of 554.05 g/mol. Its IUPAC name is 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID51354532
Molecular FormulaC30H28ClN7O2
Molecular Weight554.05 g/mol
Exact Mass553.20
IUPAC Name6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cncnc3)cc2Cl)cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc21
InChIInChI=1S/C30H28ClN7O2/c1-3-38-28-21(12-25(29(38)39)24-9-6-20(13-26(24)31)22-14-32-18-33-15-22)16-34-30(36-28)35-23-7-4-19(5-8-23)27-17-37(2)10-11-40-27/h4-9,12-16,18,27H,3,10-11,17H2,1-2H3,(H,34,35,36)
InChIKeyBTIBBKCAGGFLMC-UHFFFAOYSA-N
XLogP5.34
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 51354532) is 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cncnc3)cc2Cl)cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc21.
What is the InChIKey of 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BTIBBKCAGGFLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O2/c1-3-38-28-21(12-25(29(38)39)24-9-6-20(13-26(24)31)22-14-32-18-33-15-22)16-34-30(36-28)35-23-7-4-19(5-8-23)27-17-37(2)10-11-40-27/h4-9,12-16,18,27H,3,10-11,17H2,1-2H3,(H,34,35,36).
What are the key properties of 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 554.05 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-pyrimidin-5-ylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 51354532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).