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

C30H30Cl2N6OS — CID 67119613

IUPAC6-(2-chloro-4-thiophen-2-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
SMILESCCn1c(=O)c(-c2ccc(-c3cccs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.Cl
InChIInChI=1S/C30H29ClN6OS.ClH/c1-3-37-28-21(17-25(29(37)38)24-11-6-20(18-26(24)31)27-5-4-16-39-27)19-32-30(34-28)33-22-7-9-23(10-8-22)36-14-12-35(2)13-15-36;/h4-11,16-19H,3,12-15H2,1-2H3,(H,32,33,34);1H
InChIKeyZOIUZLHJWPOZSZ-UHFFFAOYSA-N
MW593.58 g/mol
LogP6.78
Rot. Bonds6

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

6-(2-chloro-4-thiophen-2-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride (PubChem CID 67119613) has the molecular formula C30H30Cl2N6OS and a molecular weight of 593.58 g/mol. Its IUPAC name is 6-(2-chloro-4-thiophen-2-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride.

Molecular Properties

Compound Name6-(2-chloro-4-thiophen-2-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
PubChem CID67119613
Molecular FormulaC30H30Cl2N6OS
Molecular Weight593.58 g/mol
Exact Mass592.16
IUPAC Name6-(2-chloro-4-thiophen-2-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
SMILESCCn1c(=O)c(-c2ccc(-c3cccs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.Cl
InChIInChI=1S/C30H29ClN6OS.ClH/c1-3-37-28-21(17-25(29(37)38)24-11-6-20(18-26(24)31)27-5-4-16-39-27)19-32-30(34-28)33-22-7-9-23(10-8-22)36-14-12-35(2)13-15-36;/h4-11,16-19H,3,12-15H2,1-2H3,(H,32,33,34);1H
InChIKeyZOIUZLHJWPOZSZ-UHFFFAOYSA-N
XLogP6.78
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.58
LogP ≤ 56.78
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-2-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The IUPAC name of 6-(2-chloro-4-thiophen-2-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride (CID 67119613) is 6-(2-chloro-4-thiophen-2-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride.
What is the SMILES notation for 6-(2-chloro-4-thiophen-2-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The canonical SMILES for 6-(2-chloro-4-thiophen-2-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride is CCn1c(=O)c(-c2ccc(-c3cccs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.Cl.
What is the InChIKey of 6-(2-chloro-4-thiophen-2-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The InChIKey is ZOIUZLHJWPOZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6OS.ClH/c1-3-37-28-21(17-25(29(37)38)24-11-6-20(18-26(24)31)27-5-4-16-39-27)19-32-30(34-28)33-22-7-9-23(10-8-22)36-14-12-35(2)13-15-36;/h4-11,16-19H,3,12-15H2,1-2H3,(H,32,33,34);1H.
What are the key properties of 6-(2-chloro-4-thiophen-2-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride?
6-(2-chloro-4-thiophen-2-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride has a molecular weight of 593.58 g/mol, XLogP of 6.78, 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-2-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 67119613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).