[(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C21H23ClFN7O4 — CID 44593166

IUPAC[(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H23ClFN7O4/c1-24-17-13-18(27-21(22)26-17)30(10-25-13)20-15(32)14(31)16(34-20)19(33)29-8-6-28(7-9-29)12-4-2-11(23)3-5-12/h2-5,10,14-16,20,31-32H,6-9H2,1H3,(H,24,26,27)/t14-,15+,16-,20+/m0/s1
InChIKeySZKVTESCSRCRCN-KSVNGYGVSA-N
MW491.91 g/mol
LogP0.63
Rot. Bonds4

About [(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 44593166) has the molecular formula C21H23ClFN7O4 and a molecular weight of 491.91 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID44593166
Molecular FormulaC21H23ClFN7O4
Molecular Weight491.91 g/mol
Exact Mass491.15
IUPAC Name[(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H23ClFN7O4/c1-24-17-13-18(27-21(22)26-17)30(10-25-13)20-15(32)14(31)16(34-20)19(33)29-8-6-28(7-9-29)12-4-2-11(23)3-5-12/h2-5,10,14-16,20,31-32H,6-9H2,1H3,(H,24,26,27)/t14-,15+,16-,20+/m0/s1
InChIKeySZKVTESCSRCRCN-KSVNGYGVSA-N
XLogP0.63
TPSA128.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone
CID 56664292
(2S,3S,4R,5R)-5-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 44598835
[(1R)-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469398
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767
(2R,3R,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165879
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 164562570
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[2-(4-methoxyphenyl)ethynyl]-6-(methylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 45482874
5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56664357
1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone
CID 164813664
5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 172874081
(2S,3S,4R,5R)-5-[2-[(ethenylsulfonylamino)methyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 59909589
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 44593166) is [(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is SZKVTESCSRCRCN-KSVNGYGVSA-N. The full InChI is InChI=1S/C21H23ClFN7O4/c1-24-17-13-18(27-21(22)26-17)30(10-25-13)20-15(32)14(31)16(34-20)19(33)29-8-6-28(7-9-29)12-4-2-11(23)3-5-12/h2-5,10,14-16,20,31-32H,6-9H2,1H3,(H,24,26,27)/t14-,15+,16-,20+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 491.91 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 44593166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).