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

C21H30N8 — CID 68759271

IUPAC5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
SMILESCC(C)c1[nH]nc2c(NCc3ccccc3N)nc(NC3CCCCC3N)nc12
InChIInChI=1S/C21H30N8/c1-12(2)17-18-19(29-28-17)20(24-11-13-7-3-4-8-14(13)22)27-21(26-18)25-16-10-6-5-9-15(16)23/h3-4,7-8,12,15-16H,5-6,9-11,22-23H2,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyLFUGBKQLRREEPI-UHFFFAOYSA-N
MW394.53 g/mol
LogP3.35
Rot. Bonds6

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

5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine (PubChem CID 68759271) has the molecular formula C21H30N8 and a molecular weight of 394.53 g/mol. Its IUPAC name is 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
PubChem CID68759271
Molecular FormulaC21H30N8
Molecular Weight394.53 g/mol
Exact Mass394.26
IUPAC Name5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
SMILESCC(C)c1[nH]nc2c(NCc3ccccc3N)nc(NC3CCCCC3N)nc12
InChIInChI=1S/C21H30N8/c1-12(2)17-18-19(29-28-17)20(24-11-13-7-3-4-8-14(13)22)27-21(26-18)25-16-10-6-5-9-15(16)23/h3-4,7-8,12,15-16H,5-6,9-11,22-23H2,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKeyLFUGBKQLRREEPI-UHFFFAOYSA-N
XLogP3.35
TPSA130.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine (CID 68759271) is 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine is CC(C)c1[nH]nc2c(NCc3ccccc3N)nc(NC3CCCCC3N)nc12.
What is the InChIKey of 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine?
The InChIKey is LFUGBKQLRREEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8/c1-12(2)17-18-19(29-28-17)20(24-11-13-7-3-4-8-14(13)22)27-21(26-18)25-16-10-6-5-9-15(16)23/h3-4,7-8,12,15-16H,5-6,9-11,22-23H2,1-2H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine?
5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine has a molecular weight of 394.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 68759271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).