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

C23H23F6N7 — CID 58972543

IUPAC2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCN(C)c1nc2c(c(NCc3ccc(C(F)(F)F)nc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C23H23F6N7/c1-35(2)21-33-17-8-11-36(20-16(22(24,25)26)4-3-9-30-20)10-7-15(17)19(34-21)32-13-14-5-6-18(31-12-14)23(27,28)29/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H,32,33,34)
InChIKeyALQRBYBHEJRSAY-UHFFFAOYSA-N
MW511.47 g/mol
LogP4.59
Rot. Bonds5

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

2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 58972543) has the molecular formula C23H23F6N7 and a molecular weight of 511.47 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID58972543
Molecular FormulaC23H23F6N7
Molecular Weight511.47 g/mol
Exact Mass511.19
IUPAC Name2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCN(C)c1nc2c(c(NCc3ccc(C(F)(F)F)nc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C23H23F6N7/c1-35(2)21-33-17-8-11-36(20-16(22(24,25)26)4-3-9-30-20)10-7-15(17)19(34-21)32-13-14-5-6-18(31-12-14)23(27,28)29/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H,32,33,34)
InChIKeyALQRBYBHEJRSAY-UHFFFAOYSA-N
XLogP4.59
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Enasidenib
CID 89683805
Amprolium Hydrochloride
CID 8732
Amprolium
CID 73341
Amprolium ion
CID 2178
Jnj-38893777
CID 16742146
(4-tert-Butyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 24782891
2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
CID 56947354
US10450297, Example 50
CID 57584772
Pik-iii
CID 67983123
N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24783142

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 58972543) is 2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is CN(C)c1nc2c(c(NCc3ccc(C(F)(F)F)nc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is ALQRBYBHEJRSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N7/c1-35(2)21-33-17-8-11-36(20-16(22(24,25)26)4-3-9-30-20)10-7-15(17)19(34-21)32-13-14-5-6-18(31-12-14)23(27,28)29/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H,32,33,34).
What are the key properties of 2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 511.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 58972543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).