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

C21H23N9O4 — CID 130443179

IUPAC[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(oxetan-3-yl)carbamoyl]pyrazol-4-yl]carbamate
SMILESCN(C(=O)c1c(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)cnn1C)C1COC1
InChIInChI=1S/C21H23N9O4/c1-29(14-9-33-10-14)20(31)17-16(8-25-30(17)2)28-21(32)34-19-18(26-13-5-22-11-23-6-13)24-7-15(27-19)12-3-4-12/h5-8,11-12,14H,3-4,9-10H2,1-2H3,(H,24,26)(H,28,32)
InChIKeyWUVWETUKWQEORC-UHFFFAOYSA-N
MW465.47 g/mol
LogP1.70
Rot. Bonds7

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

[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(oxetan-3-yl)carbamoyl]pyrazol-4-yl]carbamate (PubChem CID 130443179) has the molecular formula C21H23N9O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(oxetan-3-yl)carbamoyl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(oxetan-3-yl)carbamoyl]pyrazol-4-yl]carbamate
PubChem CID130443179
Molecular FormulaC21H23N9O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Name[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(oxetan-3-yl)carbamoyl]pyrazol-4-yl]carbamate
SMILESCN(C(=O)c1c(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)cnn1C)C1COC1
InChIInChI=1S/C21H23N9O4/c1-29(14-9-33-10-14)20(31)17-16(8-25-30(17)2)28-21(32)34-19-18(26-13-5-22-11-23-6-13)24-7-15(27-19)12-3-4-12/h5-8,11-12,14H,3-4,9-10H2,1-2H3,(H,24,26)(H,28,32)
InChIKeyWUVWETUKWQEORC-UHFFFAOYSA-N
XLogP1.70
TPSA149.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(oxetan-3-yl)carbamoyl]pyrazol-4-yl]carbamate?
The IUPAC name of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(oxetan-3-yl)carbamoyl]pyrazol-4-yl]carbamate (CID 130443179) is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(oxetan-3-yl)carbamoyl]pyrazol-4-yl]carbamate.
What is the SMILES notation for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(oxetan-3-yl)carbamoyl]pyrazol-4-yl]carbamate?
The canonical SMILES for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(oxetan-3-yl)carbamoyl]pyrazol-4-yl]carbamate is CN(C(=O)c1c(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)cnn1C)C1COC1.
What is the InChIKey of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(oxetan-3-yl)carbamoyl]pyrazol-4-yl]carbamate?
The InChIKey is WUVWETUKWQEORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O4/c1-29(14-9-33-10-14)20(31)17-16(8-25-30(17)2)28-21(32)34-19-18(26-13-5-22-11-23-6-13)24-7-15(27-19)12-3-4-12/h5-8,11-12,14H,3-4,9-10H2,1-2H3,(H,24,26)(H,28,32).
What are the key properties of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(oxetan-3-yl)carbamoyl]pyrazol-4-yl]carbamate?
[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(oxetan-3-yl)carbamoyl]pyrazol-4-yl]carbamate has a molecular weight of 465.47 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(oxetan-3-yl)carbamoyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 130443179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).