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

C29H29ClN7OS+ — CID 78225571

IUPAC6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc21
InChIInChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)/p+1
InChIKeyDHUJCQOUWQMVCG-UHFFFAOYSA-O
MW559.12 g/mol
LogP4.33
Rot. Bonds6

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

6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 78225571) has the molecular formula C29H29ClN7OS+ and a molecular weight of 559.12 g/mol. Its IUPAC name is 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID78225571
Molecular FormulaC29H29ClN7OS+
Molecular Weight559.12 g/mol
Exact Mass558.18
IUPAC Name6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc21
InChIInChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)/p+1
InChIKeyDHUJCQOUWQMVCG-UHFFFAOYSA-O
XLogP4.33
TPSA80.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.12
LogP ≤ 54.33
H-Bond Donors ≤ 52
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-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 78225571) is 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc21.
What is the InChIKey of 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DHUJCQOUWQMVCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)/p+1.
What are the key properties of 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 559.12 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 78225571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).