1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide

C25H27ClN8O7S — CID 90974786

IUPAC1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide
SMILESO=C(Nc1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)C(O)C4O)c3n2)c1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C25H27ClN8O7S/c26-15-7-3-4-8-17(15)42(39,40)25(38)30-14-9-28-34(10-14)24-31-21(29-13-5-1-2-6-13)18-22(32-24)33(12-27-18)23-20(37)19(36)16(11-35)41-23/h3-4,7-10,12-13,16,19-20,23,35-37H,1-2,5-6,11H2,(H,30,38)(H,29,31,32)/t16-,19?,20?,23-/m1/s1
InChIKeyHNYCZMTXKMRWRP-SKGVNOBPSA-N
MW619.06 g/mol
LogP1.64
Rot. Bonds7

About 1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide

1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide (PubChem CID 90974786) has the molecular formula C25H27ClN8O7S and a molecular weight of 619.06 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide
PubChem CID90974786
Molecular FormulaC25H27ClN8O7S
Molecular Weight619.06 g/mol
Exact Mass618.14
IUPAC Name1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide
SMILESO=C(Nc1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)C(O)C4O)c3n2)c1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C25H27ClN8O7S/c26-15-7-3-4-8-17(15)42(39,40)25(38)30-14-9-28-34(10-14)24-31-21(29-13-5-1-2-6-13)18-22(32-24)33(12-27-18)23-20(37)19(36)16(11-35)41-23/h3-4,7-10,12-13,16,19-20,23,35-37H,1-2,5-6,11H2,(H,30,38)(H,29,31,32)/t16-,19?,20?,23-/m1/s1
InChIKeyHNYCZMTXKMRWRP-SKGVNOBPSA-N
XLogP1.64
TPSA206.61 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.06
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]-2-phenylacetamide
CID 91297534
4-chloro-N-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]pyrazol-4-yl]benzamide
CID 90722972
ethyl 3-[1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]prop-2-enoate
CID 91219451
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585185
6-[1-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]purin-2-yl]pyrazol-4-yl]pyridine-3-carboxylic acid
CID 68850734
1-benzylsulfonyl-N-[5-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazol-4-yl]formamide
CID 87767359
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
(3R,4S,5R)-2-[2-anilino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874233
N-[1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-2-yl]pyrazol-4-yl]-N-methylformamide
CID 87600092

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide?
The IUPAC name of 1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide (CID 90974786) is 1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide.
What is the SMILES notation for 1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide?
The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide is O=C(Nc1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)C(O)C4O)c3n2)c1)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide?
The InChIKey is HNYCZMTXKMRWRP-SKGVNOBPSA-N. The full InChI is InChI=1S/C25H27ClN8O7S/c26-15-7-3-4-8-17(15)42(39,40)25(38)30-14-9-28-34(10-14)24-31-21(29-13-5-1-2-6-13)18-22(32-24)33(12-27-18)23-20(37)19(36)16(11-35)41-23/h3-4,7-10,12-13,16,19-20,23,35-37H,1-2,5-6,11H2,(H,30,38)(H,29,31,32)/t16-,19?,20?,23-/m1/s1.
What are the key properties of 1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide?
1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide has a molecular weight of 619.06 g/mol, XLogP of 1.64, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfonyl-N-[1-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]formamide is sourced from PubChem (CID 90974786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).