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

C22H29ClN8O — CID 134397388

IUPACN-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc3c2ncn3C(C)C)c1
InChIInChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1
InChIKeyZYFRJAWGLQYBTJ-ZWKOTPCHSA-N
MW456.98 g/mol
LogP4.44
Rot. Bonds6

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

N-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide (PubChem CID 134397388) has the molecular formula C22H29ClN8O and a molecular weight of 456.98 g/mol. Its IUPAC name is N-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide
PubChem CID134397388
Molecular FormulaC22H29ClN8O
Molecular Weight456.98 g/mol
Exact Mass456.22
IUPAC NameN-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc3c2ncn3C(C)C)c1
InChIInChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1
InChIKeyZYFRJAWGLQYBTJ-ZWKOTPCHSA-N
XLogP4.44
TPSA122.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide?
The IUPAC name of N-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide (CID 134397388) is N-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide.
What is the SMILES notation for N-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide?
The canonical SMILES for N-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide is CC(=O)Nc1cc(Cl)cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc3c2ncn3C(C)C)c1.
What is the InChIKey of N-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide?
The InChIKey is ZYFRJAWGLQYBTJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H29ClN8O/c1-12(2)31-11-25-19-20(27-16-9-14(23)8-15(10-16)26-13(3)32)29-22(30-21(19)31)28-18-7-5-4-6-17(18)24/h8-12,17-18H,4-7,24H2,1-3H3,(H,26,32)(H2,27,28,29,30)/t17-,18+/m0/s1.
What are the key properties of N-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide?
N-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide has a molecular weight of 456.98 g/mol, XLogP of 4.44, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-chlorophenyl]acetamide is sourced from PubChem (CID 134397388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).