8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

C23H22ClN7O2 — CID 129249236

IUPAC8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c([C@H](N)Cc2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C23H22ClN7O2/c1-29-19-21(28-20(29)17(25)10-13-6-8-26-9-7-13)30(2)23(33)31(22(19)32)12-14-11-15-16(24)4-3-5-18(15)27-14/h3-9,11,17,27H,10,12,25H2,1-2H3/t17-/m1/s1
InChIKeyPMPVFSMQIOSDPU-QGZVFWFLSA-N
MW463.93 g/mol
LogP2.25
Rot. Bonds5

About 8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249236) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129249236
Molecular FormulaC23H22ClN7O2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c([C@H](N)Cc2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C23H22ClN7O2/c1-29-19-21(28-20(29)17(25)10-13-6-8-26-9-7-13)30(2)23(33)31(22(19)32)12-14-11-15-16(24)4-3-5-18(15)27-14/h3-9,11,17,27H,10,12,25H2,1-2H3/t17-/m1/s1
InChIKeyPMPVFSMQIOSDPU-QGZVFWFLSA-N
XLogP2.25
TPSA116.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione 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 8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129249236) is 8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c([C@H](N)Cc2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is PMPVFSMQIOSDPU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22ClN7O2/c1-29-19-21(28-20(29)17(25)10-13-6-8-26-9-7-13)30(2)23(33)31(22(19)32)12-14-11-15-16(24)4-3-5-18(15)27-14/h3-9,11,17,27H,10,12,25H2,1-2H3/t17-/m1/s1.
What are the key properties of 8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 463.93 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).