[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate

C20H18FN7O3 — CID 130443107

IUPAC[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate
SMILESCNC(=O)c1cccc(F)c1NC(=O)Oc1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C20H18FN7O3/c1-22-18(29)13-3-2-4-14(21)16(13)28-20(30)31-19-17(26-12-7-23-10-24-8-12)25-9-15(27-19)11-5-6-11/h2-4,7-11H,5-6H2,1H3,(H,22,29)(H,25,26)(H,28,30)
InChIKeyZSZNNWLGQQZWBQ-UHFFFAOYSA-N
MW423.41 g/mol
LogP3.00
Rot. Bonds6

About [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate

[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate (PubChem CID 130443107) has the molecular formula C20H18FN7O3 and a molecular weight of 423.41 g/mol. Its IUPAC name is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate.

Molecular Properties

Compound Name[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate
PubChem CID130443107
Molecular FormulaC20H18FN7O3
Molecular Weight423.41 g/mol
Exact Mass423.15
IUPAC Name[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate
SMILESCNC(=O)c1cccc(F)c1NC(=O)Oc1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C20H18FN7O3/c1-22-18(29)13-3-2-4-14(21)16(13)28-20(30)31-19-17(26-12-7-23-10-24-8-12)25-9-15(27-19)11-5-6-11/h2-4,7-11H,5-6H2,1H3,(H,22,29)(H,25,26)(H,28,30)
InChIKeyZSZNNWLGQQZWBQ-UHFFFAOYSA-N
XLogP3.00
TPSA131.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
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-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate?
The IUPAC name of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate (CID 130443107) is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate.
What is the SMILES notation for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate?
The canonical SMILES for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate is CNC(=O)c1cccc(F)c1NC(=O)Oc1nc(C2CC2)cnc1Nc1cncnc1.
What is the InChIKey of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate?
The InChIKey is ZSZNNWLGQQZWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O3/c1-22-18(29)13-3-2-4-14(21)16(13)28-20(30)31-19-17(26-12-7-23-10-24-8-12)25-9-15(27-19)11-5-6-11/h2-4,7-11H,5-6H2,1H3,(H,22,29)(H,25,26)(H,28,30).
What are the key properties of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate?
[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate has a molecular weight of 423.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 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-[2-fluoro-6-(methylcarbamoyl)phenyl]carbamate is sourced from PubChem (CID 130443107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).