2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine

C23H29N7OS — CID 45483701

IUPAC2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccoc4)s3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C23H29N7OS/c1-14(2)30-13-26-20-21(25-11-18-7-8-19(32-18)15-9-10-31-12-15)28-23(29-22(20)30)27-17-5-3-16(24)4-6-17/h7-10,12-14,16-17H,3-6,11,24H2,1-2H3,(H2,25,27,28,29)
InChIKeyBNAWGSGAVRJMDF-UHFFFAOYSA-N
MW451.60 g/mol
LogP5.02
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 45483701) has the molecular formula C23H29N7OS and a molecular weight of 451.60 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID45483701
Molecular FormulaC23H29N7OS
Molecular Weight451.60 g/mol
Exact Mass451.22
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccoc4)s3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C23H29N7OS/c1-14(2)30-13-26-20-21(25-11-18-7-8-19(32-18)15-9-10-31-12-15)28-23(29-22(20)30)27-17-5-3-16(24)4-6-17/h7-10,12-14,16-17H,3-6,11,24H2,1-2H3,(H2,25,27,28,29)
InChIKeyBNAWGSGAVRJMDF-UHFFFAOYSA-N
XLogP5.02
TPSA106.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine (CID 45483701) is 2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(-c4ccoc4)s3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is BNAWGSGAVRJMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7OS/c1-14(2)30-13-26-20-21(25-11-18-7-8-19(32-18)15-9-10-31-12-15)28-23(29-22(20)30)27-17-5-3-16(24)4-6-17/h7-10,12-14,16-17H,3-6,11,24H2,1-2H3,(H2,25,27,28,29).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 451.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-3-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 45483701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).