2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C21H20F3N5O2S2 — CID 59021572

IUPAC2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCSc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1S(C)(=O)=O)C2
InChIInChI=1S/C21H20F3N5O2S2/c1-32-20-27-16-12-29(19-17(33(2,30)31)4-3-10-25-19)11-9-15(16)18(28-20)26-14-7-5-13(6-8-14)21(22,23)24/h3-8,10H,9,11-12H2,1-2H3,(H,26,27,28)
InChIKeyKCVLQSBQNIOFSZ-UHFFFAOYSA-N
MW495.55 g/mol
LogP4.32
Rot. Bonds5

About 2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 59021572) has the molecular formula C21H20F3N5O2S2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID59021572
Molecular FormulaC21H20F3N5O2S2
Molecular Weight495.55 g/mol
Exact Mass495.10
IUPAC Name2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCSc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1S(C)(=O)=O)C2
InChIInChI=1S/C21H20F3N5O2S2/c1-32-20-27-16-12-29(19-17(33(2,30)31)4-3-10-25-19)11-9-15(16)18(28-20)26-14-7-5-13(6-8-14)21(22,23)24/h3-8,10H,9,11-12H2,1-2H3,(H,26,27,28)
InChIKeyKCVLQSBQNIOFSZ-UHFFFAOYSA-N
XLogP4.32
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 59021572) is 2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is CSc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1S(C)(=O)=O)C2.
What is the InChIKey of 2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is KCVLQSBQNIOFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S2/c1-32-20-27-16-12-29(19-17(33(2,30)31)4-3-10-25-19)11-9-15(16)18(28-20)26-14-7-5-13(6-8-14)21(22,23)24/h3-8,10H,9,11-12H2,1-2H3,(H,26,27,28).
What are the key properties of 2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 495.55 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59021572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).