[4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid

C21H26FN7O5S — CID 175018015

IUPAC[4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2CNC(CC(=O)N2CCN(NC(=O)O)CC2)C3)c(F)c1
InChIInChI=1S/C21H26FN7O5S/c1-35(33,34)14-2-3-17(16(22)10-14)26-20-15-11-23-13(8-18(15)24-12-25-20)9-19(30)28-4-6-29(7-5-28)27-21(31)32/h2-3,10,12-13,23,27H,4-9,11H2,1H3,(H,31,32)(H,24,25,26)
InChIKeyAWSUQUQYBUNFOM-UHFFFAOYSA-N
MW507.55 g/mol
LogP0.49
Rot. Bonds6

About [4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid

[4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid (PubChem CID 175018015) has the molecular formula C21H26FN7O5S and a molecular weight of 507.55 g/mol. Its IUPAC name is [4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid.

Molecular Properties

Compound Name[4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid
PubChem CID175018015
Molecular FormulaC21H26FN7O5S
Molecular Weight507.55 g/mol
Exact Mass507.17
IUPAC Name[4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2CNC(CC(=O)N2CCN(NC(=O)O)CC2)C3)c(F)c1
InChIInChI=1S/C21H26FN7O5S/c1-35(33,34)14-2-3-17(16(22)10-14)26-20-15-11-23-13(8-18(15)24-12-25-20)9-19(30)28-4-6-29(7-5-28)27-21(31)32/h2-3,10,12-13,23,27H,4-9,11H2,1H3,(H,31,32)(H,24,25,26)
InChIKeyAWSUQUQYBUNFOM-UHFFFAOYSA-N
XLogP0.49
TPSA156.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid?
The IUPAC name of [4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid (CID 175018015) is [4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid.
What is the SMILES notation for [4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid?
The canonical SMILES for [4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid is CS(=O)(=O)c1ccc(Nc2ncnc3c2CNC(CC(=O)N2CCN(NC(=O)O)CC2)C3)c(F)c1.
What is the InChIKey of [4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid?
The InChIKey is AWSUQUQYBUNFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O5S/c1-35(33,34)14-2-3-17(16(22)10-14)26-20-15-11-23-13(8-18(15)24-12-25-20)9-19(30)28-4-6-29(7-5-28)27-21(31)32/h2-3,10,12-13,23,27H,4-9,11H2,1H3,(H,31,32)(H,24,25,26).
What are the key properties of [4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid?
[4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid has a molecular weight of 507.55 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid is sourced from PubChem (CID 175018015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).