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

C21H21ClN8O5 — CID 90722972

IUPAC4-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
SMILESCNc1nc(-n2cc(NC(=O)c3ccc(Cl)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H21ClN8O5/c1-23-17-14-18(29(9-24-14)20-16(33)15(32)13(8-31)35-20)28-21(27-17)30-7-12(6-25-30)26-19(34)10-2-4-11(22)5-3-10/h2-7,9,13,15-16,20,31-33H,8H2,1H3,(H,26,34)(H,23,27,28)/t13-,15-,16-,20-/m1/s1
InChIKeyVWEOZGCXUBSJHJ-KHTYJDQRSA-N
MW500.90 g/mol
LogP0.57
Rot. Bonds6

About 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

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 (PubChem CID 90722972) has the molecular formula C21H21ClN8O5 and a molecular weight of 500.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID90722972
Molecular FormulaC21H21ClN8O5
Molecular Weight500.90 g/mol
Exact Mass500.13
IUPAC Name4-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
SMILESCNc1nc(-n2cc(NC(=O)c3ccc(Cl)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H21ClN8O5/c1-23-17-14-18(29(9-24-14)20-16(33)15(32)13(8-31)35-20)28-21(27-17)30-7-12(6-25-30)26-19(34)10-2-4-11(22)5-3-10/h2-7,9,13,15-16,20,31-33H,8H2,1H3,(H,26,34)(H,23,27,28)/t13-,15-,16-,20-/m1/s1
InChIKeyVWEOZGCXUBSJHJ-KHTYJDQRSA-N
XLogP0.57
TPSA172.47 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.90
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

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
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
2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol
CID 73242032
1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;methanesulfonic acid
CID 71503179
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398
ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
CID 11978420
4-[[9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-ethoxycarbonylpyrazol-1-yl)purin-6-yl]amino]benzenesulfonic acid
CID 87601750
4-tert-butyl-N-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70169605
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 169201674
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide
CID 59341765

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nc(-n2cc(NC(=O)c3ccc(Cl)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is VWEOZGCXUBSJHJ-KHTYJDQRSA-N. The full InChI is InChI=1S/C21H21ClN8O5/c1-23-17-14-18(29(9-24-14)20-16(33)15(32)13(8-31)35-20)28-21(27-17)30-7-12(6-25-30)26-19(34)10-2-4-11(22)5-3-10/h2-7,9,13,15-16,20,31-33H,8H2,1H3,(H,26,34)(H,23,27,28)/t13-,15-,16-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 500.90 g/mol, XLogP of 0.57, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90722972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).