6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C29H28ClN7OS — CID 70934078

IUPAC6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cscn3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc21
InChIInChI=1S/C29H28ClN7OS/c1-3-37-27-20(13-23(28(37)38)22-6-4-19(14-24(22)30)25-16-39-17-33-25)15-32-29(35-27)34-21-5-7-26(18(2)12-21)36-10-8-31-9-11-36/h4-7,12-17,31H,3,8-11H2,1-2H3,(H,32,34,35)
InChIKeySFDNKBBXJFHUJT-UHFFFAOYSA-N
MW558.11 g/mol
LogP5.72
Rot. Bonds6

About 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934078) has the molecular formula C29H28ClN7OS and a molecular weight of 558.11 g/mol. Its IUPAC name is 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934078
Molecular FormulaC29H28ClN7OS
Molecular Weight558.11 g/mol
Exact Mass557.18
IUPAC Name6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cscn3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc21
InChIInChI=1S/C29H28ClN7OS/c1-3-37-27-20(13-23(28(37)38)22-6-4-19(14-24(22)30)25-16-39-17-33-25)15-32-29(35-27)34-21-5-7-26(18(2)12-21)36-10-8-31-9-11-36/h4-7,12-17,31H,3,8-11H2,1-2H3,(H,32,34,35)
InChIKeySFDNKBBXJFHUJT-UHFFFAOYSA-N
XLogP5.72
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.11
LogP ≤ 55.72
H-Bond Donors ≤ 52
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-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 70934078) is 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cscn3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc21.
What is the InChIKey of 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SFDNKBBXJFHUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7OS/c1-3-37-27-20(13-23(28(37)38)22-6-4-19(14-24(22)30)25-16-39-17-33-25)15-32-29(35-27)34-21-5-7-26(18(2)12-21)36-10-8-31-9-11-36/h4-7,12-17,31H,3,8-11H2,1-2H3,(H,32,34,35).
What are the key properties of 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 558.11 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).