7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine

C22H17ClF3N5OS — CID 142909000

IUPAC7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine
SMILESCCOCc1nc(Nc2ccc(SC(F)(F)F)cc2)c2ccc(-c3ncccc3Cl)nc2n1
InChIInChI=1S/C22H17ClF3N5OS/c1-2-32-12-18-30-20(28-13-5-7-14(8-6-13)33-22(24,25)26)15-9-10-17(29-21(15)31-18)19-16(23)4-3-11-27-19/h3-11H,2,12H2,1H3,(H,28,29,30,31)
InChIKeyADUXZXPIZJUZIT-UHFFFAOYSA-N
MW491.93 g/mol
LogP6.63
Rot. Bonds7

About 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine

7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 142909000) has the molecular formula C22H17ClF3N5OS and a molecular weight of 491.93 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine
PubChem CID142909000
Molecular FormulaC22H17ClF3N5OS
Molecular Weight491.93 g/mol
Exact Mass491.08
IUPAC Name7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine
SMILESCCOCc1nc(Nc2ccc(SC(F)(F)F)cc2)c2ccc(-c3ncccc3Cl)nc2n1
InChIInChI=1S/C22H17ClF3N5OS/c1-2-32-12-18-30-20(28-13-5-7-14(8-6-13)33-22(24,25)26)15-9-10-17(29-21(15)31-18)19-16(23)4-3-11-27-19/h3-11H,2,12H2,1H3,(H,28,29,30,31)
InChIKeyADUXZXPIZJUZIT-UHFFFAOYSA-N
XLogP6.63
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.93
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine (CID 142909000) is 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine is CCOCc1nc(Nc2ccc(SC(F)(F)F)cc2)c2ccc(-c3ncccc3Cl)nc2n1.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is ADUXZXPIZJUZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5OS/c1-2-32-12-18-30-20(28-13-5-7-14(8-6-13)33-22(24,25)26)15-9-10-17(29-21(15)31-18)19-16(23)4-3-11-27-19/h3-11H,2,12H2,1H3,(H,28,29,30,31).
What are the key properties of 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine?
7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 491.93 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-2-(ethoxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142909000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).