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

C21H25N9O3 — CID 130442946

IUPAC[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(propan-2-yl)carbamoyl]pyrazol-4-yl]carbamate
SMILESCC(C)N(C)C(=O)c1c(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)cnn1C
InChIInChI=1S/C21H25N9O3/c1-12(2)29(3)20(31)17-16(10-25-30(17)4)28-21(32)33-19-18(26-14-7-22-11-23-8-14)24-9-15(27-19)13-5-6-13/h7-13H,5-6H2,1-4H3,(H,24,26)(H,28,32)
InChIKeyMTYZGWCHCWJPLV-UHFFFAOYSA-N
MW451.49 g/mol
LogP2.71
Rot. Bonds7

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

[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(propan-2-yl)carbamoyl]pyrazol-4-yl]carbamate (PubChem CID 130442946) has the molecular formula C21H25N9O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(propan-2-yl)carbamoyl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(propan-2-yl)carbamoyl]pyrazol-4-yl]carbamate
PubChem CID130442946
Molecular FormulaC21H25N9O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Name[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(propan-2-yl)carbamoyl]pyrazol-4-yl]carbamate
SMILESCC(C)N(C)C(=O)c1c(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)cnn1C
InChIInChI=1S/C21H25N9O3/c1-12(2)29(3)20(31)17-16(10-25-30(17)4)28-21(32)33-19-18(26-14-7-22-11-23-8-14)24-9-15(27-19)13-5-6-13/h7-13H,5-6H2,1-4H3,(H,24,26)(H,28,32)
InChIKeyMTYZGWCHCWJPLV-UHFFFAOYSA-N
XLogP2.71
TPSA140.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 52.71
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-[1-methyl-5-[methyl(propan-2-yl)carbamoyl]pyrazol-4-yl]carbamate?
The IUPAC name of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(propan-2-yl)carbamoyl]pyrazol-4-yl]carbamate (CID 130442946) is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(propan-2-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(propan-2-yl)carbamoyl]pyrazol-4-yl]carbamate?
The canonical SMILES for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(propan-2-yl)carbamoyl]pyrazol-4-yl]carbamate is CC(C)N(C)C(=O)c1c(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)cnn1C.
What is the InChIKey of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(propan-2-yl)carbamoyl]pyrazol-4-yl]carbamate?
The InChIKey is MTYZGWCHCWJPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O3/c1-12(2)29(3)20(31)17-16(10-25-30(17)4)28-21(32)33-19-18(26-14-7-22-11-23-8-14)24-9-15(27-19)13-5-6-13/h7-13H,5-6H2,1-4H3,(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(propan-2-yl)carbamoyl]pyrazol-4-yl]carbamate?
[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(propan-2-yl)carbamoyl]pyrazol-4-yl]carbamate has a molecular weight of 451.49 g/mol, XLogP of 2.71, 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-[1-methyl-5-[methyl(propan-2-yl)carbamoyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 130442946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).