7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C26H29ClF3N7O3S — CID 11157793

IUPAC7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1
InChIInChI=1S/C26H29ClF3N7O3S/c1-41(38,39)37-13-11-35(12-14-37)15-16-40-25-33-22-17-36(24-21(27)3-2-9-31-24)10-8-20(22)23(34-25)32-19-6-4-18(5-7-19)26(28,29)30/h2-7,9H,8,10-17H2,1H3,(H,32,33,34)
InChIKeyLILMIPKXBJMQST-UHFFFAOYSA-N
MW612.08 g/mol
LogP3.81
Rot. Bonds8

About 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 11157793) has the molecular formula C26H29ClF3N7O3S and a molecular weight of 612.08 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID11157793
Molecular FormulaC26H29ClF3N7O3S
Molecular Weight612.08 g/mol
Exact Mass611.17
IUPAC Name7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1
InChIInChI=1S/C26H29ClF3N7O3S/c1-41(38,39)37-13-11-35(12-14-37)15-16-40-25-33-22-17-36(24-21(27)3-2-9-31-24)10-8-20(22)23(34-25)32-19-6-4-18(5-7-19)26(28,29)30/h2-7,9H,8,10-17H2,1H3,(H,32,33,34)
InChIKeyLILMIPKXBJMQST-UHFFFAOYSA-N
XLogP3.81
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.08
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 11157793) is 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is CS(=O)(=O)N1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is LILMIPKXBJMQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N7O3S/c1-41(38,39)37-13-11-35(12-14-37)15-16-40-25-33-22-17-36(24-21(27)3-2-9-31-24)10-8-20(22)23(34-25)32-19-6-4-18(5-7-19)26(28,29)30/h2-7,9H,8,10-17H2,1H3,(H,32,33,34).
What are the key properties of 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 612.08 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11157793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).