2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine

C24H29N7S — CID 117079496

IUPAC2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine
SMILESCCCNc1nc(NC2CCN(Cc3ccccc3)CC2)nc2c1ncn2-c1ccsc1
InChIInChI=1S/C24H29N7S/c1-2-11-25-22-21-23(31(17-26-21)20-10-14-32-16-20)29-24(28-22)27-19-8-12-30(13-9-19)15-18-6-4-3-5-7-18/h3-7,10,14,16-17,19H,2,8-9,11-13,15H2,1H3,(H2,25,27,28,29)
InChIKeyMHQRYHQBFGOKOJ-UHFFFAOYSA-N
MW447.61 g/mol
LogP4.78
Rot. Bonds8

About 2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine

2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117079496) has the molecular formula C24H29N7S and a molecular weight of 447.61 g/mol. Its IUPAC name is 2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117079496
Molecular FormulaC24H29N7S
Molecular Weight447.61 g/mol
Exact Mass447.22
IUPAC Name2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine
SMILESCCCNc1nc(NC2CCN(Cc3ccccc3)CC2)nc2c1ncn2-c1ccsc1
InChIInChI=1S/C24H29N7S/c1-2-11-25-22-21-23(31(17-26-21)20-10-14-32-16-20)29-24(28-22)27-19-8-12-30(13-9-19)15-18-6-4-3-5-7-18/h3-7,10,14,16-17,19H,2,8-9,11-13,15H2,1H3,(H2,25,27,28,29)
InChIKeyMHQRYHQBFGOKOJ-UHFFFAOYSA-N
XLogP4.78
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine with MolForge

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Related Compounds

2-N-(1-benzylpiperidin-4-yl)-9-phenyl-6-N-propylpurine-2,6-diamine
CID 117079494
2-N-(1-benzylpiperidin-4-yl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurine-2,6-diamine
CID 117078951
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol
CID 117089202
2-N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-6-N-propylpurine-2,6-diamine
CID 117091774
6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117083348
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine
CID 117089965
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084754
6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117093044
N-(2-morpholin-4-ylethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117089203
2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 22896358
4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117086995
4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 113258960

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine (CID 117079496) is 2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine is CCCNc1nc(NC2CCN(Cc3ccccc3)CC2)nc2c1ncn2-c1ccsc1.
What is the InChIKey of 2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is MHQRYHQBFGOKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7S/c1-2-11-25-22-21-23(31(17-26-21)20-10-14-32-16-20)29-24(28-22)27-19-8-12-30(13-9-19)15-18-6-4-3-5-7-18/h3-7,10,14,16-17,19H,2,8-9,11-13,15H2,1H3,(H2,25,27,28,29).
What are the key properties of 2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine?
2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 447.61 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylpiperidin-4-yl)-6-N-propyl-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117079496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).