[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate

C21H19F2N7O3 — CID 130442952

IUPAC[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate
SMILESCN(C)C(=O)c1ccc(F)c(F)c1NC(=O)Oc1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C21H19F2N7O3/c1-30(2)20(31)13-5-6-14(22)16(23)17(13)29-21(32)33-19-18(27-12-7-24-10-25-8-12)26-9-15(28-19)11-3-4-11/h5-11H,3-4H2,1-2H3,(H,26,27)(H,29,32)
InChIKeyGOIJDVROONJZJI-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.48
Rot. Bonds6

About [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate

[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate (PubChem CID 130442952) has the molecular formula C21H19F2N7O3 and a molecular weight of 455.43 g/mol. Its IUPAC name is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate.

Molecular Properties

Compound Name[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate
PubChem CID130442952
Molecular FormulaC21H19F2N7O3
Molecular Weight455.43 g/mol
Exact Mass455.15
IUPAC Name[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate
SMILESCN(C)C(=O)c1ccc(F)c(F)c1NC(=O)Oc1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C21H19F2N7O3/c1-30(2)20(31)13-5-6-14(22)16(23)17(13)29-21(32)33-19-18(27-12-7-24-10-25-8-12)26-9-15(28-19)11-3-4-11/h5-11H,3-4H2,1-2H3,(H,26,27)(H,29,32)
InChIKeyGOIJDVROONJZJI-UHFFFAOYSA-N
XLogP3.48
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate?
The IUPAC name of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate (CID 130442952) is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate.
What is the SMILES notation for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate?
The canonical SMILES for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate is CN(C)C(=O)c1ccc(F)c(F)c1NC(=O)Oc1nc(C2CC2)cnc1Nc1cncnc1.
What is the InChIKey of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate?
The InChIKey is GOIJDVROONJZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O3/c1-30(2)20(31)13-5-6-14(22)16(23)17(13)29-21(32)33-19-18(27-12-7-24-10-25-8-12)26-9-15(28-19)11-3-4-11/h5-11H,3-4H2,1-2H3,(H,26,27)(H,29,32).
What are the key properties of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate?
[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate has a molecular weight of 455.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[6-(dimethylcarbamoyl)-2,3-difluorophenyl]carbamate is sourced from PubChem (CID 130442952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).