[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate

C21H23N9O3 — CID 130443112

IUPAC[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate
SMILESCN(C(=O)c1c(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)cnn1C)C1CC1
InChIInChI=1S/C21H23N9O3/c1-29(14-5-6-14)20(31)17-16(10-25-30(17)2)28-21(32)33-19-18(26-13-7-22-11-23-8-13)24-9-15(27-19)12-3-4-12/h7-12,14H,3-6H2,1-2H3,(H,24,26)(H,28,32)
InChIKeyJBCAJKIMLVZBBC-UHFFFAOYSA-N
MW449.48 g/mol
LogP2.47
Rot. Bonds7

About [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate

[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate (PubChem CID 130443112) has the molecular formula C21H23N9O3 and a molecular weight of 449.48 g/mol. Its IUPAC name is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate.

Molecular Properties

Compound Name[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate
PubChem CID130443112
Molecular FormulaC21H23N9O3
Molecular Weight449.48 g/mol
Exact Mass449.19
IUPAC Name[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate
SMILESCN(C(=O)c1c(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)cnn1C)C1CC1
InChIInChI=1S/C21H23N9O3/c1-29(14-5-6-14)20(31)17-16(10-25-30(17)2)28-21(32)33-19-18(26-13-7-22-11-23-8-13)24-9-15(27-19)12-3-4-12/h7-12,14H,3-6H2,1-2H3,(H,24,26)(H,28,32)
InChIKeyJBCAJKIMLVZBBC-UHFFFAOYSA-N
XLogP2.47
TPSA140.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate?
The IUPAC name of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate (CID 130443112) is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate.
What is the SMILES notation for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate?
The canonical SMILES for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate is CN(C(=O)c1c(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)cnn1C)C1CC1.
What is the InChIKey of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate?
The InChIKey is JBCAJKIMLVZBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O3/c1-29(14-5-6-14)20(31)17-16(10-25-30(17)2)28-21(32)33-19-18(26-13-7-22-11-23-8-13)24-9-15(27-19)12-3-4-12/h7-12,14H,3-6H2,1-2H3,(H,24,26)(H,28,32).
What are the key properties of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate?
[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate has a molecular weight of 449.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate is sourced from PubChem (CID 130443112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).