2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C25H25F3N6S — CID 59405013

IUPAC2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCc1nc2c(cc1Nc1ncc3c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C3)C[C@H](N(C)C)CC2
InChIInChI=1S/C25H25F3N6S/c1-13-20(9-14-8-17(34(2)3)5-7-19(14)30-13)32-24-29-12-15-10-22(35)31-21-11-16(25(26,27)28)4-6-18(21)23(15)33-24/h4,6,9,11-12,17H,5,7-8,10H2,1-3H3,(H,31,35)(H,29,32,33)/t17-/m1/s1
InChIKeyYNOWWYJOIINUKL-QGZVFWFLSA-N
MW498.58 g/mol
LogP5.32
Rot. Bonds3

About 2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 59405013) has the molecular formula C25H25F3N6S and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

Compound Name2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
PubChem CID59405013
Molecular FormulaC25H25F3N6S
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC Name2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCc1nc2c(cc1Nc1ncc3c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C3)C[C@H](N(C)C)CC2
InChIInChI=1S/C25H25F3N6S/c1-13-20(9-14-8-17(34(2)3)5-7-19(14)30-13)32-24-29-12-15-10-22(35)31-21-11-16(25(26,27)28)4-6-18(21)23(15)33-24/h4,6,9,11-12,17H,5,7-8,10H2,1-3H3,(H,31,35)(H,29,32,33)/t17-/m1/s1
InChIKeyYNOWWYJOIINUKL-QGZVFWFLSA-N
XLogP5.32
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The IUPAC name of 2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 59405013) is 2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.
What is the SMILES notation for 2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The canonical SMILES for 2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is Cc1nc2c(cc1Nc1ncc3c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C3)C[C@H](N(C)C)CC2.
What is the InChIKey of 2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The InChIKey is YNOWWYJOIINUKL-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25F3N6S/c1-13-20(9-14-8-17(34(2)3)5-7-19(14)30-13)32-24-29-12-15-10-22(35)31-21-11-16(25(26,27)28)4-6-18(21)23(15)33-24/h4,6,9,11-12,17H,5,7-8,10H2,1-3H3,(H,31,35)(H,29,32,33)/t17-/m1/s1.
What are the key properties of 2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 498.58 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R)-6-(dimethylamino)-2-methyl-5,6,7,8-tetrahydroquinolin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 59405013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).