5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine

C20H29N9 — CID 68645993

IUPAC5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCC(C)n1nnc2c(NCc3ccccc3N)nc(NC3CCCCC3N)nc21
InChIInChI=1S/C20H29N9/c1-12(2)29-19-17(27-28-29)18(23-11-13-7-3-4-8-14(13)21)25-20(26-19)24-16-10-6-5-9-15(16)22/h3-4,7-8,12,15-16H,5-6,9-11,21-22H2,1-2H3,(H2,23,24,25,26)
InChIKeyBWDZSWDIVDMBFW-UHFFFAOYSA-N
MW395.52 g/mol
LogP2.68
Rot. Bonds6

About 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine

5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 68645993) has the molecular formula C20H29N9 and a molecular weight of 395.52 g/mol. Its IUPAC name is 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID68645993
Molecular FormulaC20H29N9
Molecular Weight395.52 g/mol
Exact Mass395.25
IUPAC Name5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCC(C)n1nnc2c(NCc3ccccc3N)nc(NC3CCCCC3N)nc21
InChIInChI=1S/C20H29N9/c1-12(2)29-19-17(27-28-29)18(23-11-13-7-3-4-8-14(13)21)25-20(26-19)24-16-10-6-5-9-15(16)22/h3-4,7-8,12,15-16H,5-6,9-11,21-22H2,1-2H3,(H2,23,24,25,26)
InChIKeyBWDZSWDIVDMBFW-UHFFFAOYSA-N
XLogP2.68
TPSA132.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine (CID 68645993) is 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine is CC(C)n1nnc2c(NCc3ccccc3N)nc(NC3CCCCC3N)nc21.
What is the InChIKey of 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is BWDZSWDIVDMBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N9/c1-12(2)29-19-17(27-28-29)18(23-11-13-7-3-4-8-14(13)21)25-20(26-19)24-16-10-6-5-9-15(16)22/h3-4,7-8,12,15-16H,5-6,9-11,21-22H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine?
5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 395.52 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 68645993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).