9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine

C27H31ClN6O3 — CID 58234541

IUPAC9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
SMILESCOCCOc1nc(N)c2nc(OC)n(Cc3cc(-c4ccc(CN5CCCC5)cc4)ccc3Cl)c2n1
InChIInChI=1S/C27H31ClN6O3/c1-35-13-14-37-26-31-24(29)23-25(32-26)34(27(30-23)36-2)17-21-15-20(9-10-22(21)28)19-7-5-18(6-8-19)16-33-11-3-4-12-33/h5-10,15H,3-4,11-14,16-17H2,1-2H3,(H2,29,31,32)
InChIKeyORODTCSLSABGAP-UHFFFAOYSA-N
MW523.04 g/mol
LogP4.41
Rot. Bonds10

About 9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine

9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine (PubChem CID 58234541) has the molecular formula C27H31ClN6O3 and a molecular weight of 523.04 g/mol. Its IUPAC name is 9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine.

Molecular Properties

Compound Name9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
PubChem CID58234541
Molecular FormulaC27H31ClN6O3
Molecular Weight523.04 g/mol
Exact Mass522.21
IUPAC Name9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
SMILESCOCCOc1nc(N)c2nc(OC)n(Cc3cc(-c4ccc(CN5CCCC5)cc4)ccc3Cl)c2n1
InChIInChI=1S/C27H31ClN6O3/c1-35-13-14-37-26-31-24(29)23-25(32-26)34(27(30-23)36-2)17-21-15-20(9-10-22(21)28)19-7-5-18(6-8-19)16-33-11-3-4-12-33/h5-10,15H,3-4,11-14,16-17H2,1-2H3,(H2,29,31,32)
InChIKeyORODTCSLSABGAP-UHFFFAOYSA-N
XLogP4.41
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.04
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)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

9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
CID 58234596
2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine
CID 58234612
2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine
CID 58234481
2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine
CID 58234533
6-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 134561023
9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine
CID 138700936
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
O-[6-(aminodiazenyl)-2-(2-methoxyethoxy)-9-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl]hydroxylamine
CID 118030577
2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol
CID 170741806
8-methoxy-2-(2-methoxyethoxy)-9-methylpurin-6-amine
CID 143018174
9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine
CID 71154032
2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine
CID 58291024

Frequently Asked Questions

What is the IUPAC name of 9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine?
The IUPAC name of 9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine (CID 58234541) is 9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine.
What is the SMILES notation for 9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine?
The canonical SMILES for 9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine is COCCOc1nc(N)c2nc(OC)n(Cc3cc(-c4ccc(CN5CCCC5)cc4)ccc3Cl)c2n1.
What is the InChIKey of 9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine?
The InChIKey is ORODTCSLSABGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O3/c1-35-13-14-37-26-31-24(29)23-25(32-26)34(27(30-23)36-2)17-21-15-20(9-10-22(21)28)19-7-5-18(6-8-19)16-33-11-3-4-12-33/h5-10,15H,3-4,11-14,16-17H2,1-2H3,(H2,29,31,32).
What are the key properties of 9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine?
9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine has a molecular weight of 523.04 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine is sourced from PubChem (CID 58234541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).