2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate

C17H23N7O4S — CID 175042394

IUPAC2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate
SMILESNC(=O)OS(=O)(=O)NCCC1CCN(c2ccnc(Nc3ccncc3)n2)CC1
InChIInChI=1S/C17H23N7O4S/c18-16(25)28-29(26,27)21-10-1-13-5-11-24(12-6-13)15-4-9-20-17(23-15)22-14-2-7-19-8-3-14/h2-4,7-9,13,21H,1,5-6,10-12H2,(H2,18,25)(H,19,20,22,23)
InChIKeyDHFOIFDGJMOGBT-UHFFFAOYSA-N
MW421.48 g/mol
LogP1.15
Rot. Bonds8

About 2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate

2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate (PubChem CID 175042394) has the molecular formula C17H23N7O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate.

Molecular Properties

Compound Name2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate
PubChem CID175042394
Molecular FormulaC17H23N7O4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC Name2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate
SMILESNC(=O)OS(=O)(=O)NCCC1CCN(c2ccnc(Nc3ccncc3)n2)CC1
InChIInChI=1S/C17H23N7O4S/c18-16(25)28-29(26,27)21-10-1-13-5-11-24(12-6-13)15-4-9-20-17(23-15)22-14-2-7-19-8-3-14/h2-4,7-9,13,21H,1,5-6,10-12H2,(H2,18,25)(H,19,20,22,23)
InChIKeyDHFOIFDGJMOGBT-UHFFFAOYSA-N
XLogP1.15
TPSA152.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate?
The IUPAC name of 2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate (CID 175042394) is 2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate.
What is the SMILES notation for 2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate?
The canonical SMILES for 2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate is NC(=O)OS(=O)(=O)NCCC1CCN(c2ccnc(Nc3ccncc3)n2)CC1.
What is the InChIKey of 2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate?
The InChIKey is DHFOIFDGJMOGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O4S/c18-16(25)28-29(26,27)21-10-1-13-5-11-24(12-6-13)15-4-9-20-17(23-15)22-14-2-7-19-8-3-14/h2-4,7-9,13,21H,1,5-6,10-12H2,(H2,18,25)(H,19,20,22,23).
What are the key properties of 2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate?
2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate has a molecular weight of 421.48 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(pyridin-4-ylamino)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl carbamate is sourced from PubChem (CID 175042394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).