2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide

C18H29N7O — CID 71225888

IUPAC2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide
SMILESCN1CCCN(CCn2ncc3c(NC(=O)C(C)(C)C)ncnc32)CC1
InChIInChI=1S/C18H29N7O/c1-18(2,3)17(26)22-15-14-12-21-25(16(14)20-13-19-15)11-10-24-7-5-6-23(4)8-9-24/h12-13H,5-11H2,1-4H3,(H,19,20,22,26)
InChIKeyQRVHOJORFYAEQD-UHFFFAOYSA-N
MW359.48 g/mol
LogP1.45
Rot. Bonds4

About 2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide

2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide (PubChem CID 71225888) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide
PubChem CID71225888
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide
SMILESCN1CCCN(CCn2ncc3c(NC(=O)C(C)(C)C)ncnc32)CC1
InChIInChI=1S/C18H29N7O/c1-18(2,3)17(26)22-15-14-12-21-25(16(14)20-13-19-15)11-10-24-7-5-6-23(4)8-9-24/h12-13H,5-11H2,1-4H3,(H,19,20,22,26)
InChIKeyQRVHOJORFYAEQD-UHFFFAOYSA-N
XLogP1.45
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N'-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)propanohydrazide
CID 16194259
1-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-butylurea hydrochloride
CID 71222835
N-(1-(2-(Azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)cyclohexanecarboxamide maleate
CID 71222985
N-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)cyclopentanecarboxamide maleate
CID 71223000
N-(1-(2-(Azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)tetrahydro-2H-pyran-4-carboxamide hydrochloride
CID 71223095
N-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4,4-difluorocyclohexanecarbox-amide maleate
CID 71223100
N-(1-(2-(Diisopropylamino)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide hydrochloride
CID 71223119
N-(1-(4-(azepan-1-yl)butyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide maleate
CID 71223161
1-Ethyl-3-(1-(2-(piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)urea hydrochloride
CID 71223168
N-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)cyclopentanecarboxamide maleate
CID 71223185
N-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,2,3,3-tetramethylcyclopropane-carboxamide citrate
CID 71223204
N-(1-(2-(azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide
CID 71223208

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide (CID 71225888) is 2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide is CN1CCCN(CCn2ncc3c(NC(=O)C(C)(C)C)ncnc32)CC1.
What is the InChIKey of 2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide?
The InChIKey is QRVHOJORFYAEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-18(2,3)17(26)22-15-14-12-21-25(16(14)20-13-19-15)11-10-24-7-5-6-23(4)8-9-24/h12-13H,5-11H2,1-4H3,(H,19,20,22,26).
What are the key properties of 2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide?
2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide has a molecular weight of 359.48 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 71225888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).