8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine

C28H33ClN8O2 — CID 178028981

IUPAC8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine
SMILESCc1ccnc(Cn2c(-c3ccc(OCCN4CCNCC4)cc3Cl)nc3c(N[C@H]4CCOC4)ncnc32)c1
InChIInChI=1S/C28H33ClN8O2/c1-19-4-6-31-21(14-19)16-37-27(35-25-26(32-18-33-28(25)37)34-20-5-12-38-17-20)23-3-2-22(15-24(23)29)39-13-11-36-9-7-30-8-10-36/h2-4,6,14-15,18,20,30H,5,7-13,16-17H2,1H3,(H,32,33,34)/t20-/m0/s1
InChIKeyPDIBFLDQDGAIRI-FQEVSTJZSA-N
MW549.08 g/mol
LogP3.38
Rot. Bonds9

About 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine

8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine (PubChem CID 178028981) has the molecular formula C28H33ClN8O2 and a molecular weight of 549.08 g/mol. Its IUPAC name is 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine.

Molecular Properties

Compound Name8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine
PubChem CID178028981
Molecular FormulaC28H33ClN8O2
Molecular Weight549.08 g/mol
Exact Mass548.24
IUPAC Name8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine
SMILESCc1ccnc(Cn2c(-c3ccc(OCCN4CCNCC4)cc3Cl)nc3c(N[C@H]4CCOC4)ncnc32)c1
InChIInChI=1S/C28H33ClN8O2/c1-19-4-6-31-21(14-19)16-37-27(35-25-26(32-18-33-28(25)37)34-20-5-12-38-17-20)23-3-2-22(15-24(23)29)39-13-11-36-9-7-30-8-10-36/h2-4,6,14-15,18,20,30H,5,7-13,16-17H2,1H3,(H,32,33,34)/t20-/m0/s1
InChIKeyPDIBFLDQDGAIRI-FQEVSTJZSA-N
XLogP3.38
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.08
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine with MolForge

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

Launch Full Analysis

Related Compounds

8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methoxy-2-pyridinyl)methyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791563
2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole
CID 171791777
5-chloro-2-[[8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxypurin-9-yl]methyl]-1,3-thiazole
CID 171791487
8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-(2-pyridin-3-ylethyl)purine
CID 171791641
tert-butyl 4-[2-[4-(9-benzyl-6-chloropurin-8-yl)-3-chlorophenoxy]ethyl]piperazine-1-carboxylate
CID 171791931
8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-6-(1-methylcyclopropyl)oxy-9-[(2S)-1-pyridin-2-ylpropan-2-yl]purine
CID 171791746
8-[2-chloro-4-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine
CID 178029029
8-[2-chloro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791737
3-chloro-4-[6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purin-8-yl]phenol
CID 171791458
8-[2-chloro-4-(1-methylsulfonylazetidin-3-yl)oxyphenyl]-6-(1-methylcyclopropyl)oxy-9-[(4-methyl-2-pyridinyl)methyl]purine
CID 178029028
9-benzyl-8-[2-chloro-4-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791542
9-benzyl-8-[2-chloro-4-[2-(3,6-diazabicyclo[3.1.1]heptan-6-yl)ethoxy]phenyl]-6-(1-methylcyclopropyl)oxypurine
CID 171791399

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine?
The IUPAC name of 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine (CID 178028981) is 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine.
What is the SMILES notation for 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine?
The canonical SMILES for 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine is Cc1ccnc(Cn2c(-c3ccc(OCCN4CCNCC4)cc3Cl)nc3c(N[C@H]4CCOC4)ncnc32)c1.
What is the InChIKey of 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine?
The InChIKey is PDIBFLDQDGAIRI-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33ClN8O2/c1-19-4-6-31-21(14-19)16-37-27(35-25-26(32-18-33-28(25)37)34-20-5-12-38-17-20)23-3-2-22(15-24(23)29)39-13-11-36-9-7-30-8-10-36/h2-4,6,14-15,18,20,30H,5,7-13,16-17H2,1H3,(H,32,33,34)/t20-/m0/s1.
What are the key properties of 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine?
8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine has a molecular weight of 549.08 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-4-(2-piperazin-1-ylethoxy)phenyl]-9-[(4-methyl-2-pyridinyl)methyl]-N-[(3S)-oxolan-3-yl]purin-6-amine is sourced from PubChem (CID 178028981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).