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

C18H27N7 — CID 70755067

IUPAC4-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine
SMILESNc1nccc(NCc2cc3n(n2)CCCN(C2CCCCC2)C3)n1
InChIInChI=1S/C18H27N7/c19-18-20-8-7-17(22-18)21-12-14-11-16-13-24(9-4-10-25(16)23-14)15-5-2-1-3-6-15/h7-8,11,15H,1-6,9-10,12-13H2,(H3,19,20,21,22)
InChIKeyTWCPIVXTTMZRNW-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.41
Rot. Bonds4

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

4-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 70755067) has the molecular formula C18H27N7 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID70755067
Molecular FormulaC18H27N7
Molecular Weight341.46 g/mol
Exact Mass341.23
IUPAC Name4-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine
SMILESNc1nccc(NCc2cc3n(n2)CCCN(C2CCCCC2)C3)n1
InChIInChI=1S/C18H27N7/c19-18-20-8-7-17(22-18)21-12-14-11-16-13-24(9-4-10-25(16)23-14)15-5-2-1-3-6-15/h7-8,11,15H,1-6,9-10,12-13H2,(H3,19,20,21,22)
InChIKeyTWCPIVXTTMZRNW-UHFFFAOYSA-N
XLogP2.41
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine (CID 70755067) is 4-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine is Nc1nccc(NCc2cc3n(n2)CCCN(C2CCCCC2)C3)n1.
What is the InChIKey of 4-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is TWCPIVXTTMZRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7/c19-18-20-8-7-17(22-18)21-12-14-11-16-13-24(9-4-10-25(16)23-14)15-5-2-1-3-6-15/h7-8,11,15H,1-6,9-10,12-13H2,(H3,19,20,21,22).
What are the key properties of 4-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine?
4-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 341.46 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 70755067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).