4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole

C21H23N7O4S2 — CID 126642648

IUPAC4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole
SMILESCc1ccccc1-c1nc(-c2cn([C@H]3C[C@H](O)[C@@H](CNS(N)(=O)=O)O3)c3ncnc(N)c23)cs1
InChIInChI=1S/C21H23N7O4S2/c1-11-4-2-3-5-12(11)21-27-14(9-33-21)13-8-28(20-18(13)19(22)24-10-25-20)17-6-15(29)16(32-17)7-26-34(23,30)31/h2-5,8-10,15-17,26,29H,6-7H2,1H3,(H2,22,24,25)(H2,23,30,31)/t15-,16+,17+/m0/s1
InChIKeyTVJUPVDQXHPNBO-GVDBMIGSSA-N
MW501.59 g/mol
LogP1.55
Rot. Bonds6

About 4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole

4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole (PubChem CID 126642648) has the molecular formula C21H23N7O4S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole
PubChem CID126642648
Molecular FormulaC21H23N7O4S2
Molecular Weight501.59 g/mol
Exact Mass501.13
IUPAC Name4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole
SMILESCc1ccccc1-c1nc(-c2cn([C@H]3C[C@H](O)[C@@H](CNS(N)(=O)=O)O3)c3ncnc(N)c23)cs1
InChIInChI=1S/C21H23N7O4S2/c1-11-4-2-3-5-12(11)21-27-14(9-33-21)13-8-28(20-18(13)19(22)24-10-25-20)17-6-15(29)16(32-17)7-26-34(23,30)31/h2-5,8-10,15-17,26,29H,6-7H2,1H3,(H2,22,24,25)(H2,23,30,31)/t15-,16+,17+/m0/s1
InChIKeyTVJUPVDQXHPNBO-GVDBMIGSSA-N
XLogP1.55
TPSA171.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole?
The IUPAC name of 4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole (CID 126642648) is 4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole?
The canonical SMILES for 4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole is Cc1ccccc1-c1nc(-c2cn([C@H]3C[C@H](O)[C@@H](CNS(N)(=O)=O)O3)c3ncnc(N)c23)cs1.
What is the InChIKey of 4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole?
The InChIKey is TVJUPVDQXHPNBO-GVDBMIGSSA-N. The full InChI is InChI=1S/C21H23N7O4S2/c1-11-4-2-3-5-12(11)21-27-14(9-33-21)13-8-28(20-18(13)19(22)24-10-25-20)17-6-15(29)16(32-17)7-26-34(23,30)31/h2-5,8-10,15-17,26,29H,6-7H2,1H3,(H2,22,24,25)(H2,23,30,31)/t15-,16+,17+/m0/s1.
What are the key properties of 4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole?
4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole has a molecular weight of 501.59 g/mol, XLogP of 1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 126642648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).