1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine

C16H26N6 — CID 70713505

IUPAC1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCc1nn(C)c2ncnc(N3CCCN(CC(C)C)CC3)c12
InChIInChI=1S/C16H26N6/c1-12(2)10-21-6-5-7-22(9-8-21)16-14-13(3)19-20(4)15(14)17-11-18-16/h11-12H,5-10H2,1-4H3
InChIKeyDEWQBFLXAZIMCE-UHFFFAOYSA-N
MW302.43 g/mol
LogP1.84
Rot. Bonds3

About 1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine

1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 70713505) has the molecular formula C16H26N6 and a molecular weight of 302.43 g/mol. Its IUPAC name is 1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID70713505
Molecular FormulaC16H26N6
Molecular Weight302.43 g/mol
Exact Mass302.22
IUPAC Name1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCc1nn(C)c2ncnc(N3CCCN(CC(C)C)CC3)c12
InChIInChI=1S/C16H26N6/c1-12(2)10-21-6-5-7-22(9-8-21)16-14-13(3)19-20(4)15(14)17-11-18-16/h11-12H,5-10H2,1-4H3
InChIKeyDEWQBFLXAZIMCE-UHFFFAOYSA-N
XLogP1.84
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine (CID 70713505) is 1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine is Cc1nn(C)c2ncnc(N3CCCN(CC(C)C)CC3)c12.
What is the InChIKey of 1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is DEWQBFLXAZIMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6/c1-12(2)10-21-6-5-7-22(9-8-21)16-14-13(3)19-20(4)15(14)17-11-18-16/h11-12H,5-10H2,1-4H3.
What are the key properties of 1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine?
1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 302.43 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 70713505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).