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

C23H22ClN7O2 — CID 129249242

IUPAC8-(1-amino-2-pyridin-4-ylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(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
InChIKeyPMPVFSMQIOSDPU-UHFFFAOYSA-N
MW463.93 g/mol
LogP2.25
Rot. Bonds5

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

8-(1-amino-2-pyridin-4-ylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249242) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 8-(1-amino-2-pyridin-4-ylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1-amino-2-pyridin-4-ylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129249242
Molecular FormulaC23H22ClN7O2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name8-(1-amino-2-pyridin-4-ylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(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
InChIKeyPMPVFSMQIOSDPU-UHFFFAOYSA-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

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Related Compounds

1,3-Dipropyl-8-(2-amino-4-chlorophenyl)xanthine
CID 92411
6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(2-(pyridin-2-yl)ethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 46900258
Psb-KD107
CID 44437220
N-(2-Chlorophenyl)-6-(4-piperidinyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 46175113
2-(6-Chloro-1-Methyl-1h-Indazol-3-Yl)-N-(Propan-2-Yl)-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 71279939
4-(6-(Aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carbonyl)piperazin-2-one
CID 46899593
6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(2-(pyridin-3-yl)ethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 46900108
6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(2-(pyridin-4-yl)ethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 46900259
2-(6-chloro-1-methylindol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71288693
N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 130431343
3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid
CID 156026016
MtTMPK-IN-7
CID 154573942

Frequently Asked Questions

What is the IUPAC name of 8-(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-(1-amino-2-pyridin-4-ylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129249242) is 8-(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-(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-(1-amino-2-pyridin-4-ylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(C(N)Cc2ccncc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-(1-amino-2-pyridin-4-ylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is PMPVFSMQIOSDPU-UHFFFAOYSA-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.
What are the key properties of 8-(1-amino-2-pyridin-4-ylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-(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-(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 129249242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).