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

C34H31F6N9O2S — CID 87745517

IUPAC7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1cccnc1N1CCc2c(ncnc2Nc2ccc(C(F)(F)F)cc2)C1.Nc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CCNC2
InChIInChI=1S/C20H18F3N5O2S.C14H13F3N4/c1-31(29,30)17-3-2-9-24-19(17)28-10-8-15-16(11-28)25-12-26-18(15)27-14-6-4-13(5-7-14)20(21,22)23;15-14(16,17)9-3-1-8(2-4-9)13-20-11-7-19-6-5-10(11)12(18)21-13/h2-7,9,12H,8,10-11H2,1H3,(H,25,26,27);1-4,19H,5-7H2,(H2,18,20,21)
InChIKeyOYGLVJJPGCTNGD-UHFFFAOYSA-N
MW743.74 g/mol
LogP5.99
Rot. Bonds5

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

7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (PubChem CID 87745517) has the molecular formula C34H31F6N9O2S and a molecular weight of 743.74 g/mol. Its IUPAC name is 7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
PubChem CID87745517
Molecular FormulaC34H31F6N9O2S
Molecular Weight743.74 g/mol
Exact Mass743.22
IUPAC Name7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1cccnc1N1CCc2c(ncnc2Nc2ccc(C(F)(F)F)cc2)C1.Nc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CCNC2
InChIInChI=1S/C20H18F3N5O2S.C14H13F3N4/c1-31(29,30)17-3-2-9-24-19(17)28-10-8-15-16(11-28)25-12-26-18(15)27-14-6-4-13(5-7-14)20(21,22)23;15-14(16,17)9-3-1-8(2-4-9)13-20-11-7-19-6-5-10(11)12(18)21-13/h2-7,9,12H,8,10-11H2,1H3,(H,25,26,27);1-4,19H,5-7H2,(H2,18,20,21)
InChIKeyOYGLVJJPGCTNGD-UHFFFAOYSA-N
XLogP5.99
TPSA151.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.74
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (CID 87745517) is 7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is CS(=O)(=O)c1cccnc1N1CCc2c(ncnc2Nc2ccc(C(F)(F)F)cc2)C1.Nc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CCNC2.
What is the InChIKey of 7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is OYGLVJJPGCTNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S.C14H13F3N4/c1-31(29,30)17-3-2-9-24-19(17)28-10-8-15-16(11-28)25-12-26-18(15)27-14-6-4-13(5-7-14)20(21,22)23;15-14(16,17)9-3-1-8(2-4-9)13-20-11-7-19-6-5-10(11)12(18)21-13/h2-7,9,12H,8,10-11H2,1H3,(H,25,26,27);1-4,19H,5-7H2,(H2,18,20,21).
What are the key properties of 7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 743.74 g/mol, XLogP of 5.99, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 87745517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).