N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide

C21H32N6O — CID 71223204

IUPACN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
SMILESCC1(C)C(C(=O)Nc2ncnc3c2cnn3CCN2CCCCCC2)C1(C)C
InChIInChI=1S/C21H32N6O/c1-20(2)16(21(20,3)4)19(28)25-17-15-13-24-27(18(15)23-14-22-17)12-11-26-9-7-5-6-8-10-26/h13-14,16H,5-12H2,1-4H3,(H,22,23,25,28)
InChIKeyYQYOFUSEEMIJTI-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.32
Rot. Bonds5

About N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide

N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide (PubChem CID 71223204) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
PubChem CID71223204
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
SMILESCC1(C)C(C(=O)Nc2ncnc3c2cnn3CCN2CCCCCC2)C1(C)C
InChIInChI=1S/C21H32N6O/c1-20(2)16(21(20,3)4)19(28)25-17-15-13-24-27(18(15)23-14-22-17)12-11-26-9-7-5-6-8-10-26/h13-14,16H,5-12H2,1-4H3,(H,22,23,25,28)
InChIKeyYQYOFUSEEMIJTI-UHFFFAOYSA-N
XLogP3.32
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide (CID 71223204) is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide is CC1(C)C(C(=O)Nc2ncnc3c2cnn3CCN2CCCCCC2)C1(C)C.
What is the InChIKey of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide?
The InChIKey is YQYOFUSEEMIJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-20(2)16(21(20,3)4)19(28)25-17-15-13-24-27(18(15)23-14-22-17)12-11-26-9-7-5-6-8-10-26/h13-14,16H,5-12H2,1-4H3,(H,22,23,25,28).
What are the key properties of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide?
N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide has a molecular weight of 384.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide is sourced from PubChem (CID 71223204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).