7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane

C59H57ClF6N14 — CID 157268741

IUPAC7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane
SMILESC.FC(F)(F)c1ccccc1-c1nc(Cl)c2c(n1)CN(Cc1ccccc1)CC2.N#Cc1ccc(NCCNc2nc(-c3ccccc3C(F)(F)F)nc3c2CCN(Cc2ccccc2)C3)nc1.[C-]#[N+]c1ccc(NCCN)nc1
InChIInChI=1S/C29H26F3N7.C21H17ClF3N3.C8H10N4.CH4/c30-29(31,32)24-9-5-4-8-22(24)28-37-25-19-39(18-20-6-2-1-3-7-20)15-12-23(25)27(38-28)35-14-13-34-26-11-10-21(16-33)17-36-26;22-19-16-10-11-28(12-14-6-2-1-3-7-14)13-18(16)26-20(27-19)15-8-4-5-9-17(15)21(23,24)25;1-10-7-2-3-8(12-6-7)11-5-4-9;/h1-11,17H,12-15,18-19H2,(H,34,36)(H,35,37,38);1-9H,10-13H2;2-3,6H,4-5,9H2,(H,11,12);1H4
InChIKeyAYHFJQKOSYUYQG-UHFFFAOYSA-N
MW1111.64 g/mol
LogP12.52
Rot. Bonds14

About 7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane

7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane (PubChem CID 157268741) has the molecular formula C59H57ClF6N14 and a molecular weight of 1111.64 g/mol. Its IUPAC name is 7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane.

Molecular Properties

Compound Name7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane
PubChem CID157268741
Molecular FormulaC59H57ClF6N14
Molecular Weight1111.64 g/mol
Exact Mass1110.45
IUPAC Name7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane
SMILESC.FC(F)(F)c1ccccc1-c1nc(Cl)c2c(n1)CN(Cc1ccccc1)CC2.N#Cc1ccc(NCCNc2nc(-c3ccccc3C(F)(F)F)nc3c2CCN(Cc2ccccc2)C3)nc1.[C-]#[N+]c1ccc(NCCN)nc1
InChIInChI=1S/C29H26F3N7.C21H17ClF3N3.C8H10N4.CH4/c30-29(31,32)24-9-5-4-8-22(24)28-37-25-19-39(18-20-6-2-1-3-7-20)15-12-23(25)27(38-28)35-14-13-34-26-11-10-21(16-33)17-36-26;22-19-16-10-11-28(12-14-6-2-1-3-7-14)13-18(16)26-20(27-19)15-8-4-5-9-17(15)21(23,24)25;1-10-7-2-3-8(12-6-7)11-5-4-9;/h1-11,17H,12-15,18-19H2,(H,34,36)(H,35,37,38);1-9H,10-13H2;2-3,6H,4-5,9H2,(H,11,12);1H4
InChIKeyAYHFJQKOSYUYQG-UHFFFAOYSA-N
XLogP12.52
TPSA174.08 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.64
LogP ≤ 512.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane with MolForge

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

Launch Full Analysis

Related Compounds

6-chloro-2-isoquinolin-3-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
CID 11488202
4-Amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118729948
N-(4-chloro-5-(trifluoromethyl)pyrimidin-2-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-1,8-naphthyridin-4-amine
CID 49863799
6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
CID 11374792
6-{2-[7-Benzyl-2-(2-trifluoromethyl-phenyl)-5,6,7,8-tetrahydro-pyrido[3,4-d]pyrimidin-4-ylamino]-ethylamino}-nicotinonitrile
CID 10174799
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 11238616
7-(3-chloropyridin-2-yl)-2-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 11340791
7-(3-chloropyridin-2-yl)-2-N,2-N,6-trimethyl-4-N-[6-(trifluoromethyl)pyridin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
CID 11419882
7-(3-chloropyridin-2-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 11489806
N-(3-chloro-4-fluorophenyl)-6-(4-pyridin-4-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 21830542
2-chloro-7-[2-(trifluoromethyl)phenyl]-N-[6-(trifluoromethyl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-4-amine
CID 22030287
2-(5-Chloro-2-fluorophenyl)-4-[5-(6-piperazin-1-yl-3-pyridinyl)-3-pyridinyl]-1,8-naphthyridine
CID 53345180

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane?
The IUPAC name of 7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane (CID 157268741) is 7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane.
What is the SMILES notation for 7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane?
The canonical SMILES for 7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane is C.FC(F)(F)c1ccccc1-c1nc(Cl)c2c(n1)CN(Cc1ccccc1)CC2.N#Cc1ccc(NCCNc2nc(-c3ccccc3C(F)(F)F)nc3c2CCN(Cc2ccccc2)C3)nc1.[C-]#[N+]c1ccc(NCCN)nc1.
What is the InChIKey of 7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane?
The InChIKey is AYHFJQKOSYUYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7.C21H17ClF3N3.C8H10N4.CH4/c30-29(31,32)24-9-5-4-8-22(24)28-37-25-19-39(18-20-6-2-1-3-7-20)15-12-23(25)27(38-28)35-14-13-34-26-11-10-21(16-33)17-36-26;22-19-16-10-11-28(12-14-6-2-1-3-7-14)13-18(16)26-20(27-19)15-8-4-5-9-17(15)21(23,24)25;1-10-7-2-3-8(12-6-7)11-5-4-9;/h1-11,17H,12-15,18-19H2,(H,34,36)(H,35,37,38);1-9H,10-13H2;2-3,6H,4-5,9H2,(H,11,12);1H4.
What are the key properties of 7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane?
7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane has a molecular weight of 1111.64 g/mol, XLogP of 12.52, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;6-[2-[[7-benzyl-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;N'-(5-isocyano-2-pyridinyl)ethane-1,2-diamine;methane is sourced from PubChem (CID 157268741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).