2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid

C24H23FN8O3S — CID 146662573

IUPAC2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid
SMILESO=C(O)N(CCc1nc2ccc(CO)cc2[nH]1)CCc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C24H23FN8O3S/c25-15-2-1-7-26-18(15)11-27-22-21-23(29-13-28-22)37-20(32-21)6-9-33(24(35)36)8-5-19-30-16-4-3-14(12-34)10-17(16)31-19/h1-4,7,10,13,34H,5-6,8-9,11-12H2,(H,30,31)(H,35,36)(H,27,28,29)
InChIKeyOGQICDCHZDTLNG-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.37
Rot. Bonds10

About 2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid

2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid (PubChem CID 146662573) has the molecular formula C24H23FN8O3S and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid
PubChem CID146662573
Molecular FormulaC24H23FN8O3S
Molecular Weight522.57 g/mol
Exact Mass522.16
IUPAC Name2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid
SMILESO=C(O)N(CCc1nc2ccc(CO)cc2[nH]1)CCc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C24H23FN8O3S/c25-15-2-1-7-26-18(15)11-27-22-21-23(29-13-28-22)37-20(32-21)6-9-33(24(35)36)8-5-19-30-16-4-3-14(12-34)10-17(16)31-19/h1-4,7,10,13,34H,5-6,8-9,11-12H2,(H,30,31)(H,35,36)(H,27,28,29)
InChIKeyOGQICDCHZDTLNG-UHFFFAOYSA-N
XLogP3.37
TPSA153.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid?
The IUPAC name of 2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid (CID 146662573) is 2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid.
What is the SMILES notation for 2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid?
The canonical SMILES for 2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid is O=C(O)N(CCc1nc2ccc(CO)cc2[nH]1)CCc1nc2c(NCc3ncccc3F)ncnc2s1.
What is the InChIKey of 2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid?
The InChIKey is OGQICDCHZDTLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN8O3S/c25-15-2-1-7-26-18(15)11-27-22-21-23(29-13-28-22)37-20(32-21)6-9-33(24(35)36)8-5-19-30-16-4-3-14(12-34)10-17(16)31-19/h1-4,7,10,13,34H,5-6,8-9,11-12H2,(H,30,31)(H,35,36)(H,27,28,29).
What are the key properties of 2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid?
2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid has a molecular weight of 522.57 g/mol, XLogP of 3.37, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 146662573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).