6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine

C29H22ClF3N8 — CID 155812646

IUPAC6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine
SMILESNc1nc(N)c2c(n1)NC(c1cccc(Nc3ccnc4cc(C(F)(F)F)ccc34)c1)CC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C29H22ClF3N8/c30-18-7-4-15(5-8-18)22-14-23(39-27-25(38-22)26(34)40-28(35)41-27)16-2-1-3-19(12-16)37-21-10-11-36-24-13-17(29(31,32)33)6-9-20(21)24/h1-13,23H,14H2,(H,36,37)(H5,34,35,39,40,41)
InChIKeySCYYAOWTPNTSFG-UHFFFAOYSA-N
MW575.00 g/mol
LogP7.28
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]diazepine-2,4-diamine

6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine (PubChem CID 155812646) has the molecular formula C29H22ClF3N8 and a molecular weight of 575.00 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]diazepine-2,4-diamine.

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]diazepine-2,4-diamine
PubChem CID155812646
Molecular FormulaC29H22ClF3N8
Molecular Weight575.00 g/mol
Exact Mass574.16
IUPAC Name6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine
SMILESNc1nc(N)c2c(n1)NC(c1cccc(Nc3ccnc4cc(C(F)(F)F)ccc34)c1)CC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C29H22ClF3N8/c30-18-7-4-15(5-8-18)22-14-23(39-27-25(38-22)26(34)40-28(35)41-27)16-2-1-3-19(12-16)37-21-10-11-36-24-13-17(29(31,32)33)6-9-20(21)24/h1-13,23H,14H2,(H,36,37)(H5,34,35,39,40,41)
InChIKeySCYYAOWTPNTSFG-UHFFFAOYSA-N
XLogP7.28
TPSA127.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.00
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine with MolForge

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Related Compounds

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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]diazepine-2,4-diamine?
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]diazepine-2,4-diamine (CID 155812646) is 6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine.
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]diazepine-2,4-diamine?
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]diazepine-2,4-diamine is Nc1nc(N)c2c(n1)NC(c1cccc(Nc3ccnc4cc(C(F)(F)F)ccc34)c1)CC(c1ccc(Cl)cc1)=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]diazepine-2,4-diamine?
The InChIKey is SCYYAOWTPNTSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N8/c30-18-7-4-15(5-8-18)22-14-23(39-27-25(38-22)26(34)40-28(35)41-27)16-2-1-3-19(12-16)37-21-10-11-36-24-13-17(29(31,32)33)6-9-20(21)24/h1-13,23H,14H2,(H,36,37)(H5,34,35,39,40,41).
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]diazepine-2,4-diamine?
6-(4-chlorophenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine has a molecular weight of 575.00 g/mol, XLogP of 7.28, 4 rotatable bonds, 4 hydrogen bond donors, and 8 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]diazepine-2,4-diamine is sourced from PubChem (CID 155812646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).