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

C22H27N9O4 — CID 130443099

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

[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate (PubChem CID 130443099) has the molecular formula C22H27N9O4 and a molecular weight of 481.52 g/mol. Its IUPAC name is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate
• PubChem CID: 130443099
• Molecular Formula: C22H27N9O4
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.22
• IUPAC Name: [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate
• SMILES: COC(C)(C)CNC(=O)c1c(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)cnn1C
• InChI: InChI=1S/C22H27N9O4/c1-22(2,34-4)11-26-19(32)17-16(10-27-31(17)3)30-21(33)35-20-18(28-14-7-23-12-24-8-14)25-9-15(29-20)13-5-6-13/h7-10,12-13H,5-6,11H2,1-4H3,(H,25,28)(H,26,32)(H,30,33)
• InChIKey: GNJYRUIUZZDGKV-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 158.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate?

The IUPAC name of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate (CID 130443099) is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate.

What is the SMILES notation for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate?

The canonical SMILES for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate is COC(C)(C)CNC(=O)c1c(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)cnn1C.

What is the InChIKey of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate?

The InChIKey is GNJYRUIUZZDGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O4/c1-22(2,34-4)11-26-19(32)17-16(10-27-31(17)3)30-21(33)35-20-18(28-14-7-23-12-24-8-14)25-9-15(29-20)13-5-6-13/h7-10,12-13H,5-6,11H2,1-4H3,(H,25,28)(H,26,32)(H,30,33).

What are the key properties of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate?

[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate has a molecular weight of 481.52 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 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-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate is sourced from PubChem (CID 130443099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).