1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine

C22H28N8 — CID 25106487

IUPAC1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine
SMILESCN1CCc2ccc(Nc3nc(N)n(-c4ncc5c(n4)CCCCCC5)n3)cc2C1
InChIInChI=1S/C22H28N8/c1-29-11-10-15-8-9-18(12-17(15)14-29)25-21-27-20(23)30(28-21)22-24-13-16-6-4-2-3-5-7-19(16)26-22/h8-9,12-13H,2-7,10-11,14H2,1H3,(H3,23,25,27,28)
InChIKeyVDINXFBUAISMPC-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.03
Rot. Bonds3

About 1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine

1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 25106487) has the molecular formula C22H28N8 and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine
PubChem CID25106487
Molecular FormulaC22H28N8
Molecular Weight404.52 g/mol
Exact Mass404.24
IUPAC Name1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine
SMILESCN1CCc2ccc(Nc3nc(N)n(-c4ncc5c(n4)CCCCCC5)n3)cc2C1
InChIInChI=1S/C22H28N8/c1-29-11-10-15-8-9-18(12-17(15)14-29)25-21-27-20(23)30(28-21)22-24-13-16-6-4-2-3-5-7-19(16)26-22/h8-9,12-13H,2-7,10-11,14H2,1H3,(H3,23,25,27,28)
InChIKeyVDINXFBUAISMPC-UHFFFAOYSA-N
XLogP3.03
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine
CID 66846448
1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine
CID 42601633
1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine
CID 25156851
1-(4-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CID 176726994
1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 24986250
3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
CID 67104046
1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine
CID 42601632
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
CID 25127405
6-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)isoquinolin-1-amine
CID 175736813
3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
CID 67202616
5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine
CID 145095496
1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine
CID 69272739

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine (CID 25106487) is 1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine is CN1CCc2ccc(Nc3nc(N)n(-c4ncc5c(n4)CCCCCC5)n3)cc2C1.
What is the InChIKey of 1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is VDINXFBUAISMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8/c1-29-11-10-15-8-9-18(12-17(15)14-29)25-21-27-20(23)30(28-21)22-24-13-16-6-4-2-3-5-7-19(16)26-22/h8-9,12-13H,2-7,10-11,14H2,1H3,(H3,23,25,27,28).
What are the key properties of 1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine?
1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 404.52 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-3-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 25106487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).