8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

C22H20ClN7 — CID 155554114

IUPAC8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(-c3cnc(N)nc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H20ClN7/c1-13-28-29-21-9-7-19(27-17-5-3-16(23)4-6-17)18-10-14(2-8-20(18)30(13)21)15-11-25-22(24)26-12-15/h2-6,8,10-12,19,27H,7,9H2,1H3,(H2,24,25,26)
InChIKeyBSFILPZIPHRPKR-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.37
Rot. Bonds3

About 8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (PubChem CID 155554114) has the molecular formula C22H20ClN7 and a molecular weight of 417.90 g/mol. Its IUPAC name is 8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.

Molecular Properties

Compound Name8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
PubChem CID155554114
Molecular FormulaC22H20ClN7
Molecular Weight417.90 g/mol
Exact Mass417.15
IUPAC Name8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(-c3cnc(N)nc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H20ClN7/c1-13-28-29-21-9-7-19(27-17-5-3-16(23)4-6-17)18-10-14(2-8-20(18)30(13)21)15-11-25-22(24)26-12-15/h2-6,8,10-12,19,27H,7,9H2,1H3,(H2,24,25,26)
InChIKeyBSFILPZIPHRPKR-UHFFFAOYSA-N
XLogP4.37
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The IUPAC name of 8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (CID 155554114) is 8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.
What is the SMILES notation for 8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The canonical SMILES for 8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is Cc1nnc2n1-c1ccc(-c3cnc(N)nc3)cc1C(Nc1ccc(Cl)cc1)CC2.
What is the InChIKey of 8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The InChIKey is BSFILPZIPHRPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7/c1-13-28-29-21-9-7-19(27-17-5-3-16(23)4-6-17)18-10-14(2-8-20(18)30(13)21)15-11-25-22(24)26-12-15/h2-6,8,10-12,19,27H,7,9H2,1H3,(H2,24,25,26).
What are the key properties of 8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine has a molecular weight of 417.90 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is sourced from PubChem (CID 155554114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).