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

C30H29ClN6OS — CID 70934508

IUPAC6-(2-chloro-4-thiophen-3-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3ccsc3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C30H29ClN6OS/c1-3-37-28-22(16-26(29(37)38)25-9-4-20(17-27(25)31)21-10-15-39-19-21)18-32-30(34-28)33-23-5-7-24(8-6-23)36-13-11-35(2)12-14-36/h4-10,15-19H,3,11-14H2,1-2H3,(H,32,33,34)
InChIKeyDQBSLVDQIBXZCA-UHFFFAOYSA-N
MW557.12 g/mol
LogP6.36
Rot. Bonds6

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

6-(2-chloro-4-thiophen-3-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934508) has the molecular formula C30H29ClN6OS and a molecular weight of 557.12 g/mol. Its IUPAC name is 6-(2-chloro-4-thiophen-3-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chloro-4-thiophen-3-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934508
Molecular FormulaC30H29ClN6OS
Molecular Weight557.12 g/mol
Exact Mass556.18
IUPAC Name6-(2-chloro-4-thiophen-3-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3ccsc3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C30H29ClN6OS/c1-3-37-28-22(16-26(29(37)38)25-9-4-20(17-27(25)31)21-10-15-39-19-21)18-32-30(34-28)33-23-5-7-24(8-6-23)36-13-11-35(2)12-14-36/h4-10,15-19H,3,11-14H2,1-2H3,(H,32,33,34)
InChIKeyDQBSLVDQIBXZCA-UHFFFAOYSA-N
XLogP6.36
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.12
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-thiophen-3-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chloro-4-thiophen-3-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 70934508) is 6-(2-chloro-4-thiophen-3-ylphenyl)-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-thiophen-3-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chloro-4-thiophen-3-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3ccsc3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 6-(2-chloro-4-thiophen-3-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DQBSLVDQIBXZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6OS/c1-3-37-28-22(16-26(29(37)38)25-9-4-20(17-27(25)31)21-10-15-39-19-21)18-32-30(34-28)33-23-5-7-24(8-6-23)36-13-11-35(2)12-14-36/h4-10,15-19H,3,11-14H2,1-2H3,(H,32,33,34).
What are the key properties of 6-(2-chloro-4-thiophen-3-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(2-chloro-4-thiophen-3-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 557.12 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-thiophen-3-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).