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

C30H23F3N8O2 — CID 155809566

IUPAC6-(1,3-benzodioxol-5-yl)-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(c1ccc3c(c1)OCO3)=N2
InChIInChI=1S/C30H23F3N8O2/c31-30(32,33)17-5-6-19-20(8-9-36-23(19)12-17)37-18-3-1-2-15(10-18)22-13-21(16-4-7-24-25(11-16)43-14-42-24)38-26-27(34)40-29(35)41-28(26)39-22/h1-12,22H,13-14H2,(H,36,37)(H5,34,35,39,40,41)
InChIKeyKEJRCIDOHCKCNV-UHFFFAOYSA-N
MW584.56 g/mol
LogP6.36
Rot. Bonds4

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

6-(1,3-benzodioxol-5-yl)-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 155809566) has the molecular formula C30H23F3N8O2 and a molecular weight of 584.56 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine
PubChem CID155809566
Molecular FormulaC30H23F3N8O2
Molecular Weight584.56 g/mol
Exact Mass584.19
IUPAC Name6-(1,3-benzodioxol-5-yl)-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(c1ccc3c(c1)OCO3)=N2
InChIInChI=1S/C30H23F3N8O2/c31-30(32,33)17-5-6-19-20(8-9-36-23(19)12-17)37-18-3-1-2-15(10-18)22-13-21(16-4-7-24-25(11-16)43-14-42-24)38-26-27(34)40-29(35)41-28(26)39-22/h1-12,22H,13-14H2,(H,36,37)(H5,34,35,39,40,41)
InChIKeyKEJRCIDOHCKCNV-UHFFFAOYSA-N
XLogP6.36
TPSA145.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-(1,3-benzodioxol-5-yl)-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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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine (CID 155809566) is 6-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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(c1ccc3c(c1)OCO3)=N2.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-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 KEJRCIDOHCKCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N8O2/c31-30(32,33)17-5-6-19-20(8-9-36-23(19)12-17)37-18-3-1-2-15(10-18)22-13-21(16-4-7-24-25(11-16)43-14-42-24)38-26-27(34)40-29(35)41-28(26)39-22/h1-12,22H,13-14H2,(H,36,37)(H5,34,35,39,40,41).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine?
6-(1,3-benzodioxol-5-yl)-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 584.56 g/mol, XLogP of 6.36, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-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 155809566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).