N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide

C23H32N8O — CID 157289403

IUPACN-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(C)cc(Nc2nc(N[C@H]3CCCC[C@H]3N)nc3c2ncn3C(C)C)c1
InChIInChI=1S/C23H32N8O/c1-13(2)31-12-25-20-21(27-17-10-14(3)9-16(11-17)26-15(4)32)29-23(30-22(20)31)28-19-8-6-5-7-18(19)24/h9-13,18-19H,5-8,24H2,1-4H3,(H,26,32)(H2,27,28,29,30)/t18-,19+/m1/s1
InChIKeyCMNIMDBHZZWFNS-MOPGFXCFSA-N
MW436.56 g/mol
LogP4.10
Rot. Bonds6

About N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide

N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide (PubChem CID 157289403) has the molecular formula C23H32N8O and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide
PubChem CID157289403
Molecular FormulaC23H32N8O
Molecular Weight436.56 g/mol
Exact Mass436.27
IUPAC NameN-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(C)cc(Nc2nc(N[C@H]3CCCC[C@H]3N)nc3c2ncn3C(C)C)c1
InChIInChI=1S/C23H32N8O/c1-13(2)31-12-25-20-21(27-17-10-14(3)9-16(11-17)26-15(4)32)29-23(30-22(20)31)28-19-8-6-5-7-18(19)24/h9-13,18-19H,5-8,24H2,1-4H3,(H,26,32)(H2,27,28,29,30)/t18-,19+/m1/s1
InChIKeyCMNIMDBHZZWFNS-MOPGFXCFSA-N
XLogP4.10
TPSA122.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide?
The IUPAC name of N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide (CID 157289403) is N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide.
What is the SMILES notation for N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide?
The canonical SMILES for N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide is CC(=O)Nc1cc(C)cc(Nc2nc(N[C@H]3CCCC[C@H]3N)nc3c2ncn3C(C)C)c1.
What is the InChIKey of N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide?
The InChIKey is CMNIMDBHZZWFNS-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H32N8O/c1-13(2)31-12-25-20-21(27-17-10-14(3)9-16(11-17)26-15(4)32)29-23(30-22(20)31)28-19-8-6-5-7-18(19)24/h9-13,18-19H,5-8,24H2,1-4H3,(H,26,32)(H2,27,28,29,30)/t18-,19+/m1/s1.
What are the key properties of N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide?
N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide has a molecular weight of 436.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide is sourced from PubChem (CID 157289403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).