1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine

C16H26N6 — CID 70748309

IUPAC1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine
SMILESCc1nc(N2CCCN(C(C)C)CC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C16H26N6/c1-11(2)21-7-6-8-22(10-9-21)16-14-12(3)19-20(5)15(14)17-13(4)18-16/h11H,6-10H2,1-5H3
InChIKeyMKJIHIFFYYIVIR-UHFFFAOYSA-N
MW302.43 g/mol
LogP1.90
Rot. Bonds2

About 1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine

1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine (PubChem CID 70748309) has the molecular formula C16H26N6 and a molecular weight of 302.43 g/mol. Its IUPAC name is 1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine
PubChem CID70748309
Molecular FormulaC16H26N6
Molecular Weight302.43 g/mol
Exact Mass302.22
IUPAC Name1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine
SMILESCc1nc(N2CCCN(C(C)C)CC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C16H26N6/c1-11(2)21-7-6-8-22(10-9-21)16-14-12(3)19-20(5)15(14)17-13(4)18-16/h11H,6-10H2,1-5H3
InChIKeyMKJIHIFFYYIVIR-UHFFFAOYSA-N
XLogP1.90
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine (CID 70748309) is 1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine is Cc1nc(N2CCCN(C(C)C)CC2)c2c(C)nn(C)c2n1.
What is the InChIKey of 1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is MKJIHIFFYYIVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6/c1-11(2)21-7-6-8-22(10-9-21)16-14-12(3)19-20(5)15(14)17-13(4)18-16/h11H,6-10H2,1-5H3.
What are the key properties of 1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine?
1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 302.43 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-4-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 70748309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).