7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine

C20H32ClN9 — CID 68645200

IUPAC7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCC(N)CNc1nc(NCc2ccc(Cl)c(N)c2)c2c(n1)N(C(C)C)NN2C(C)C
InChIInChI=1S/C20H32ClN9/c1-11(2)29-17-18(24-10-14-6-7-15(21)16(23)8-14)26-20(25-9-13(5)22)27-19(17)30(28-29)12(3)4/h6-8,11-13,28H,9-10,22-23H2,1-5H3,(H2,24,25,26,27)
InChIKeyYDUJMTDTINPUGP-UHFFFAOYSA-N
MW433.99 g/mol
LogP2.95
Rot. Bonds8

About 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine

7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 68645200) has the molecular formula C20H32ClN9 and a molecular weight of 433.99 g/mol. Its IUPAC name is 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID68645200
Molecular FormulaC20H32ClN9
Molecular Weight433.99 g/mol
Exact Mass433.25
IUPAC Name7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCC(N)CNc1nc(NCc2ccc(Cl)c(N)c2)c2c(n1)N(C(C)C)NN2C(C)C
InChIInChI=1S/C20H32ClN9/c1-11(2)29-17-18(24-10-14-6-7-15(21)16(23)8-14)26-20(25-9-13(5)22)27-19(17)30(28-29)12(3)4/h6-8,11-13,28H,9-10,22-23H2,1-5H3,(H2,24,25,26,27)
InChIKeyYDUJMTDTINPUGP-UHFFFAOYSA-N
XLogP2.95
TPSA120.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.99
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine (CID 68645200) is 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine is CC(N)CNc1nc(NCc2ccc(Cl)c(N)c2)c2c(n1)N(C(C)C)NN2C(C)C.
What is the InChIKey of 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is YDUJMTDTINPUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN9/c1-11(2)29-17-18(24-10-14-6-7-15(21)16(23)8-14)26-20(25-9-13(5)22)27-19(17)30(28-29)12(3)4/h6-8,11-13,28H,9-10,22-23H2,1-5H3,(H2,24,25,26,27).
What are the key properties of 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine?
7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 433.99 g/mol, XLogP of 2.95, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(3-amino-4-chlorophenyl)methyl]-5-N-(2-aminopropyl)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 68645200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).