9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one

C44H62N16O8S2 — CID 177341160

IUPAC9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCC(C)(OCC(O)CCn5c(=O)n(C6CCCC6)c6nc(NC7CCN(S(=O)(=O)c8cnn(C)c8)CC7)ncc65)C3)c(=O)n4C)CC2)cn1
InChIInChI=1S/C44H62N16O8S2/c1-44(15-9-32(21-44)60-38-36(55(4)42(60)62)24-45-40(51-38)49-29-10-16-56(17-11-29)69(64,65)34-22-47-53(2)26-34)68-28-33(61)14-20-58-37-25-46-41(52-39(37)59(43(58)63)31-7-5-6-8-31)50-30-12-18-57(19-13-30)70(66,67)35-23-48-54(3)27-35/h22-27,29-33,61H,5-21,28H2,1-4H3,(H,45,49,51)(H,46,50,52)
InChIKeyGZCYGJQJCAITQR-UHFFFAOYSA-N
MW1007.22 g/mol
LogP2.10
Rot. Bonds16

About 9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one

9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (PubChem CID 177341160) has the molecular formula C44H62N16O8S2 and a molecular weight of 1007.22 g/mol. Its IUPAC name is 9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.

Molecular Properties

Compound Name9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
PubChem CID177341160
Molecular FormulaC44H62N16O8S2
Molecular Weight1007.22 g/mol
Exact Mass1006.44
IUPAC Name9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCC(C)(OCC(O)CCn5c(=O)n(C6CCCC6)c6nc(NC7CCN(S(=O)(=O)c8cnn(C)c8)CC7)ncc65)C3)c(=O)n4C)CC2)cn1
InChIInChI=1S/C44H62N16O8S2/c1-44(15-9-32(21-44)60-38-36(55(4)42(60)62)24-45-40(51-38)49-29-10-16-56(17-11-29)69(64,65)34-22-47-53(2)26-34)68-28-33(61)14-20-58-37-25-46-41(52-39(37)59(43(58)63)31-7-5-6-8-31)50-30-12-18-57(19-13-30)70(66,67)35-23-48-54(3)27-35/h22-27,29-33,61H,5-21,28H2,1-4H3,(H,45,49,51)(H,46,50,52)
InChIKeyGZCYGJQJCAITQR-UHFFFAOYSA-N
XLogP2.10
TPSA269.34 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.22
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Analyze 9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one with MolForge

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Related Compounds

9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
CID 177341136
9-cyclopentyl-7-methyl-2-(piperidin-4-ylamino)purin-8-one
CID 177341135
8-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 177341126
5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 166233184
2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile
CID 171581906
4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 170444476
N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171469069
4-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952471
7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 171598575
5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one
CID 169025839
2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 167214409
ethyl 2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetate
CID 134247619

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The IUPAC name of 9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (CID 177341160) is 9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.
What is the SMILES notation for 9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The canonical SMILES for 9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is Cn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCC(C)(OCC(O)CCn5c(=O)n(C6CCCC6)c6nc(NC7CCN(S(=O)(=O)c8cnn(C)c8)CC7)ncc65)C3)c(=O)n4C)CC2)cn1.
What is the InChIKey of 9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The InChIKey is GZCYGJQJCAITQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N16O8S2/c1-44(15-9-32(21-44)60-38-36(55(4)42(60)62)24-45-40(51-38)49-29-10-16-56(17-11-29)69(64,65)34-22-47-53(2)26-34)68-28-33(61)14-20-58-37-25-46-41(52-39(37)59(43(58)63)31-7-5-6-8-31)50-30-12-18-57(19-13-30)70(66,67)35-23-48-54(3)27-35/h22-27,29-33,61H,5-21,28H2,1-4H3,(H,45,49,51)(H,46,50,52).
What are the key properties of 9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one has a molecular weight of 1007.22 g/mol, XLogP of 2.10, 16 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is sourced from PubChem (CID 177341160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).