N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide

C23H32N6O — CID 78043801

IUPACN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C12CC3CC(CC1C3)C2
InChIInChI=1S/C23H32N6O/c30-22(23-12-16-9-17(13-23)11-18(23)10-16)27-20-19-14-26-29(21(19)25-15-24-20)8-7-28-5-3-1-2-4-6-28/h14-18H,1-13H2,(H,24,25,27,30)
InChIKeyFZOLUSMLQWAEAJ-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.47
Rot. Bonds5

About N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide

N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide (PubChem CID 78043801) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
PubChem CID78043801
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C12CC3CC(CC1C3)C2
InChIInChI=1S/C23H32N6O/c30-22(23-12-16-9-17(13-23)11-18(23)10-16)27-20-19-14-26-29(21(19)25-15-24-20)8-7-28-5-3-1-2-4-6-28/h14-18H,1-13H2,(H,24,25,27,30)
InChIKeyFZOLUSMLQWAEAJ-UHFFFAOYSA-N
XLogP3.47
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.47
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]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide (CID 78043801) is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide is O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C12CC3CC(CC1C3)C2.
What is the InChIKey of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
The InChIKey is FZOLUSMLQWAEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c30-22(23-12-16-9-17(13-23)11-18(23)10-16)27-20-19-14-26-29(21(19)25-15-24-20)8-7-28-5-3-1-2-4-6-28/h14-18H,1-13H2,(H,24,25,27,30).
What are the key properties of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 3.47, 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]tricyclo[3.3.1.03,7]nonane-3-carboxamide is sourced from PubChem (CID 78043801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).