N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine

C17H24N6 — CID 97402989

IUPACN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine
SMILESCn1cc(NC[C@@H]2CCC[C@@H]3CN(c4ncccn4)C[C@@H]32)cn1
InChIInChI=1S/C17H24N6/c1-22-11-15(9-21-22)20-8-13-4-2-5-14-10-23(12-16(13)14)17-18-6-3-7-19-17/h3,6-7,9,11,13-14,16,20H,2,4-5,8,10,12H2,1H3/t13-,14+,16+/m0/s1
InChIKeyJJTAZXYTIBVVAW-SQWLQELKSA-N
MW312.42 g/mol
LogP2.17
Rot. Bonds4

About N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine

N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine (PubChem CID 97402989) has the molecular formula C17H24N6 and a molecular weight of 312.42 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine
PubChem CID97402989
Molecular FormulaC17H24N6
Molecular Weight312.42 g/mol
Exact Mass312.21
IUPAC NameN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine
SMILESCn1cc(NC[C@@H]2CCC[C@@H]3CN(c4ncccn4)C[C@@H]32)cn1
InChIInChI=1S/C17H24N6/c1-22-11-15(9-21-22)20-8-13-4-2-5-14-10-23(12-16(13)14)17-18-6-3-7-19-17/h3,6-7,9,11,13-14,16,20H,2,4-5,8,10,12H2,1H3/t13-,14+,16+/m0/s1
InChIKeyJJTAZXYTIBVVAW-SQWLQELKSA-N
XLogP2.17
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine 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-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine?
The IUPAC name of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine (CID 97402989) is N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine is Cn1cc(NC[C@@H]2CCC[C@@H]3CN(c4ncccn4)C[C@@H]32)cn1.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine?
The InChIKey is JJTAZXYTIBVVAW-SQWLQELKSA-N. The full InChI is InChI=1S/C17H24N6/c1-22-11-15(9-21-22)20-8-13-4-2-5-14-10-23(12-16(13)14)17-18-6-3-7-19-17/h3,6-7,9,11,13-14,16,20H,2,4-5,8,10,12H2,1H3/t13-,14+,16+/m0/s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine?
N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine has a molecular weight of 312.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 97402989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).