N-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide

C21H25N7O — CID 24789991

IUPACN-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccccn1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIInChI=1S/C21H25N7O/c29-21(25-16-6-3-4-10-22-16)15-8-12-27(13-9-15)19-18-20(24-14-23-19)28-11-5-1-2-7-17(28)26-18/h3-4,6,10,14-15H,1-2,5,7-9,11-13H2,(H,22,25,29)
InChIKeyOFXJPNXUBAZXQG-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.80
Rot. Bonds3

About N-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide

N-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (PubChem CID 24789991) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is N-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
PubChem CID24789991
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC NameN-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccccn1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIInChI=1S/C21H25N7O/c29-21(25-16-6-3-4-10-22-16)15-8-12-27(13-9-15)19-18-20(24-14-23-19)28-11-5-1-2-7-17(28)26-18/h3-4,6,10,14-15H,1-2,5,7-9,11-13H2,(H,22,25,29)
InChIKeyOFXJPNXUBAZXQG-UHFFFAOYSA-N
XLogP2.80
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (CID 24789991) is N-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is O=C(Nc1ccccn1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1.
What is the InChIKey of N-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The InChIKey is OFXJPNXUBAZXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c29-21(25-16-6-3-4-10-22-16)15-8-12-27(13-9-15)19-18-20(24-14-23-19)28-11-5-1-2-7-17(28)26-18/h3-4,6,10,14-15H,1-2,5,7-9,11-13H2,(H,22,25,29).
What are the key properties of N-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
N-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-2-yl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 24789991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).