2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C21H22ClN7O — CID 146307684

IUPAC2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CC6CC(C5)C6N)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C21H22ClN7O/c1-27-9-14-15(26-27)4-3-12(17(14)22)13-6-24-19-16(13)20(30)28(2)21(25-19)29-7-10-5-11(8-29)18(10)23/h3-4,6,9-11,18,24H,5,7-8,23H2,1-2H3
InChIKeyAMTMUTALTLYULL-UHFFFAOYSA-N
MW423.91 g/mol
LogP2.25
Rot. Bonds2

About 2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146307684) has the molecular formula C21H22ClN7O and a molecular weight of 423.91 g/mol. Its IUPAC name is 2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146307684
Molecular FormulaC21H22ClN7O
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC Name2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CC6CC(C5)C6N)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C21H22ClN7O/c1-27-9-14-15(26-27)4-3-12(17(14)22)13-6-24-19-16(13)20(30)28(2)21(25-19)29-7-10-5-11(8-29)18(10)23/h3-4,6,9-11,18,24H,5,7-8,23H2,1-2H3
InChIKeyAMTMUTALTLYULL-UHFFFAOYSA-N
XLogP2.25
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one 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 2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146307684) is 2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5CC6CC(C5)C6N)n(C)c(=O)c34)ccc2n1.
What is the InChIKey of 2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is AMTMUTALTLYULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O/c1-27-9-14-15(26-27)4-3-12(17(14)22)13-6-24-19-16(13)20(30)28(2)21(25-19)29-7-10-5-11(8-29)18(10)23/h3-4,6,9-11,18,24H,5,7-8,23H2,1-2H3.
What are the key properties of 2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 423.91 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146307684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).