2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C32H33F3N6S — CID 58972677

IUPAC2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCN1CCC(C)(C)c2ccc(Nc3nc(Sc4ccccc4)nc4c3CCN(c3ncccc3C(F)(F)F)CC4)cc21
InChIInChI=1S/C32H33F3N6S/c1-31(2)15-19-40(3)27-20-21(11-12-24(27)31)37-28-23-13-17-41(29-25(32(33,34)35)10-7-16-36-29)18-14-26(23)38-30(39-28)42-22-8-5-4-6-9-22/h4-12,16,20H,13-15,17-19H2,1-3H3,(H,37,38,39)
InChIKeyOCBCQHBSUGOVMB-UHFFFAOYSA-N
MW590.72 g/mol
LogP7.51
Rot. Bonds5

About 2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972677) has the molecular formula C32H33F3N6S and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972677
Molecular FormulaC32H33F3N6S
Molecular Weight590.72 g/mol
Exact Mass590.24
IUPAC Name2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCN1CCC(C)(C)c2ccc(Nc3nc(Sc4ccccc4)nc4c3CCN(c3ncccc3C(F)(F)F)CC4)cc21
InChIInChI=1S/C32H33F3N6S/c1-31(2)15-19-40(3)27-20-21(11-12-24(27)31)37-28-23-13-17-41(29-25(32(33,34)35)10-7-16-36-29)18-14-26(23)38-30(39-28)42-22-8-5-4-6-9-22/h4-12,16,20H,13-15,17-19H2,1-3H3,(H,37,38,39)
InChIKeyOCBCQHBSUGOVMB-UHFFFAOYSA-N
XLogP7.51
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972677) is 2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CN1CCC(C)(C)c2ccc(Nc3nc(Sc4ccccc4)nc4c3CCN(c3ncccc3C(F)(F)F)CC4)cc21.
What is the InChIKey of 2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is OCBCQHBSUGOVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6S/c1-31(2)15-19-40(3)27-20-21(11-12-24(27)31)37-28-23-13-17-41(29-25(32(33,34)35)10-7-16-36-29)18-14-26(23)38-30(39-28)42-22-8-5-4-6-9-22/h4-12,16,20H,13-15,17-19H2,1-3H3,(H,37,38,39).
What are the key properties of 2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 590.72 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).