6-[2-chloro-4-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C31H31ClN6OS — CID 70934153

IUPAC6-[2-chloro-4-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3ccc(C)s3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C31H31ClN6OS/c1-4-38-29-22(17-26(30(38)39)25-11-6-21(18-27(25)32)28-12-5-20(2)40-28)19-33-31(35-29)34-23-7-9-24(10-8-23)37-15-13-36(3)14-16-37/h5-12,17-19H,4,13-16H2,1-3H3,(H,33,34,35)
InChIKeyYTUVXPPTGHYMCM-UHFFFAOYSA-N
MW571.15 g/mol
LogP6.66
Rot. Bonds6

About 6-[2-chloro-4-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934153) has the molecular formula C31H31ClN6OS and a molecular weight of 571.15 g/mol. Its IUPAC name is 6-[2-chloro-4-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934153
Molecular FormulaC31H31ClN6OS
Molecular Weight571.15 g/mol
Exact Mass570.20
IUPAC Name6-[2-chloro-4-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3ccc(C)s3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C31H31ClN6OS/c1-4-38-29-22(17-26(30(38)39)25-11-6-21(18-27(25)32)28-12-5-20(2)40-28)19-33-31(35-29)34-23-7-9-24(10-8-23)37-15-13-36(3)14-16-37/h5-12,17-19H,4,13-16H2,1-3H3,(H,33,34,35)
InChIKeyYTUVXPPTGHYMCM-UHFFFAOYSA-N
XLogP6.66
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.15
LogP ≤ 56.66
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-(5-methylthiophen-2-yl)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-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 70934153) is 6-[2-chloro-4-(5-methylthiophen-2-yl)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-(5-methylthiophen-2-yl)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-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3ccc(C)s3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 6-[2-chloro-4-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YTUVXPPTGHYMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6OS/c1-4-38-29-22(17-26(30(38)39)25-11-6-21(18-27(25)32)28-12-5-20(2)40-28)19-33-31(35-29)34-23-7-9-24(10-8-23)37-15-13-36(3)14-16-37/h5-12,17-19H,4,13-16H2,1-3H3,(H,33,34,35).
What are the key properties of 6-[2-chloro-4-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 571.15 g/mol, XLogP of 6.66, 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-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).