6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine

C29H21ClF3N7 — CID 155809584

IUPAC6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine
SMILESNc1ncnc2c1N=C(c1ccc(Cl)cc1)CC(c1cccc(Nc3ccnc4cc(C(F)(F)F)ccc34)c1)N2
InChIInChI=1S/C29H21ClF3N7/c30-19-7-4-16(5-8-19)23-14-24(40-28-26(39-23)27(34)36-15-37-28)17-2-1-3-20(12-17)38-22-10-11-35-25-13-18(29(31,32)33)6-9-21(22)25/h1-13,15,24H,14H2,(H,35,38)(H3,34,36,37,40)
InChIKeyISGKQFLTWMTJGS-UHFFFAOYSA-N
MW559.98 g/mol
LogP7.70
Rot. Bonds4

About 6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine

6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine (PubChem CID 155809584) has the molecular formula C29H21ClF3N7 and a molecular weight of 559.98 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine
PubChem CID155809584
Molecular FormulaC29H21ClF3N7
Molecular Weight559.98 g/mol
Exact Mass559.15
IUPAC Name6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine
SMILESNc1ncnc2c1N=C(c1ccc(Cl)cc1)CC(c1cccc(Nc3ccnc4cc(C(F)(F)F)ccc34)c1)N2
InChIInChI=1S/C29H21ClF3N7/c30-19-7-4-16(5-8-19)23-14-24(40-28-26(39-23)27(34)36-15-37-28)17-2-1-3-20(12-17)38-22-10-11-35-25-13-18(29(31,32)33)6-9-21(22)25/h1-13,15,24H,14H2,(H,35,38)(H3,34,36,37,40)
InChIKeyISGKQFLTWMTJGS-UHFFFAOYSA-N
XLogP7.70
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.98
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine?
The IUPAC name of 6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine (CID 155809584) is 6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine.
What is the SMILES notation for 6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine?
The canonical SMILES for 6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine is Nc1ncnc2c1N=C(c1ccc(Cl)cc1)CC(c1cccc(Nc3ccnc4cc(C(F)(F)F)ccc34)c1)N2.
What is the InChIKey of 6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine?
The InChIKey is ISGKQFLTWMTJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N7/c30-19-7-4-16(5-8-19)23-14-24(40-28-26(39-23)27(34)36-15-37-28)17-2-1-3-20(12-17)38-22-10-11-35-25-13-18(29(31,32)33)6-9-21(22)25/h1-13,15,24H,14H2,(H,35,38)(H3,34,36,37,40).
What are the key properties of 6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine?
6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine has a molecular weight of 559.98 g/mol, XLogP of 7.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine is sourced from PubChem (CID 155809584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).