N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine

C19H26N8 — CID 70785858

IUPACN-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine
SMILESc1nc(NCc2cc3n(n2)CCCN(C2CCCCC2)C3)c2[nH]cnc2n1
InChIInChI=1S/C19H26N8/c1-2-5-15(6-3-1)26-7-4-8-27-16(11-26)9-14(25-27)10-20-18-17-19(22-12-21-17)24-13-23-18/h9,12-13,15H,1-8,10-11H2,(H2,20,21,22,23,24)
InChIKeyPHDQHBJLQZORJX-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.70
Rot. Bonds4

About N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine

N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine (PubChem CID 70785858) has the molecular formula C19H26N8 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine
PubChem CID70785858
Molecular FormulaC19H26N8
Molecular Weight366.47 g/mol
Exact Mass366.23
IUPAC NameN-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine
SMILESc1nc(NCc2cc3n(n2)CCCN(C2CCCCC2)C3)c2[nH]cnc2n1
InChIInChI=1S/C19H26N8/c1-2-5-15(6-3-1)26-7-4-8-27-16(11-26)9-14(25-27)10-20-18-17-19(22-12-21-17)24-13-23-18/h9,12-13,15H,1-8,10-11H2,(H2,20,21,22,23,24)
InChIKeyPHDQHBJLQZORJX-UHFFFAOYSA-N
XLogP2.70
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine?
The IUPAC name of N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine (CID 70785858) is N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine?
The canonical SMILES for N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine is c1nc(NCc2cc3n(n2)CCCN(C2CCCCC2)C3)c2[nH]cnc2n1.
What is the InChIKey of N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine?
The InChIKey is PHDQHBJLQZORJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8/c1-2-5-15(6-3-1)26-7-4-8-27-16(11-26)9-14(25-27)10-20-18-17-19(22-12-21-17)24-13-23-18/h9,12-13,15H,1-8,10-11H2,(H2,20,21,22,23,24).
What are the key properties of N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine?
N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine has a molecular weight of 366.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 70785858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).