8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C26H29F6N7 — CID 87633745

IUPAC8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)C(CCN(C)C)C2
InChIInChI=1S/C26H29F6N7/c1-33-24-36-21-15-18(10-13-38(2)3)39(23-20(26(30,31)32)5-4-12-34-23)14-11-19(21)22(37-24)35-17-8-6-16(7-9-17)25(27,28)29/h4-9,12,18H,10-11,13-15H2,1-3H3,(H2,33,35,36,37)
InChIKeyVNHSDNWUZNVEAE-UHFFFAOYSA-N
MW553.56 g/mol
LogP5.62
Rot. Bonds7

About 8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 87633745) has the molecular formula C26H29F6N7 and a molecular weight of 553.56 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID87633745
Molecular FormulaC26H29F6N7
Molecular Weight553.56 g/mol
Exact Mass553.24
IUPAC Name8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)C(CCN(C)C)C2
InChIInChI=1S/C26H29F6N7/c1-33-24-36-21-15-18(10-13-38(2)3)39(23-20(26(30,31)32)5-4-12-34-23)14-11-19(21)22(37-24)35-17-8-6-16(7-9-17)25(27,28)29/h4-9,12,18H,10-11,13-15H2,1-3H3,(H2,33,35,36,37)
InChIKeyVNHSDNWUZNVEAE-UHFFFAOYSA-N
XLogP5.62
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Related Compounds

8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 87869336
2-N-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 53321780
8-(2-methoxyethyl)-2-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 87869302
2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 58972641
2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 53325771
2-tert-butyl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972728
2-N-(2-propoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 90126829
2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972615
[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride
CID 87872914
2-N-methyl-2-N-(1-methylpiperidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 53320373
2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 158751733
1-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol
CID 58972643

Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 87633745) is 8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is CNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)C(CCN(C)C)C2.
What is the InChIKey of 8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is VNHSDNWUZNVEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N7/c1-33-24-36-21-15-18(10-13-38(2)3)39(23-20(26(30,31)32)5-4-12-34-23)14-11-19(21)22(37-24)35-17-8-6-16(7-9-17)25(27,28)29/h4-9,12,18H,10-11,13-15H2,1-3H3,(H2,33,35,36,37).
What are the key properties of 8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 553.56 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(dimethylamino)ethyl]-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 87633745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).