[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-ethyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]carbamate

C22H27N9O3 — CID 130443133

IUPAC[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-ethyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]carbamate
SMILESCCn1ncc(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NCC(C)C
InChIInChI=1S/C22H27N9O3/c1-4-31-18(20(32)26-7-13(2)3)17(11-27-31)30-22(33)34-21-19(28-15-8-23-12-24-9-15)25-10-16(29-21)14-5-6-14/h8-14H,4-7H2,1-3H3,(H,25,28)(H,26,32)(H,30,33)
InChIKeyOISKEZXTTSUCLZ-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.10
Rot. Bonds9

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

[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-ethyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]carbamate (PubChem CID 130443133) has the molecular formula C22H27N9O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-ethyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-ethyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]carbamate
PubChem CID130443133
Molecular FormulaC22H27N9O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Name[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-ethyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]carbamate
SMILESCCn1ncc(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NCC(C)C
InChIInChI=1S/C22H27N9O3/c1-4-31-18(20(32)26-7-13(2)3)17(11-27-31)30-22(33)34-21-19(28-15-8-23-12-24-9-15)25-10-16(29-21)14-5-6-14/h8-14H,4-7H2,1-3H3,(H,25,28)(H,26,32)(H,30,33)
InChIKeyOISKEZXTTSUCLZ-UHFFFAOYSA-N
XLogP3.10
TPSA148.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.10
H-Bond Donors ≤ 53
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-ethyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]carbamate?
The IUPAC name of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-ethyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]carbamate (CID 130443133) is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-ethyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-ethyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]carbamate?
The canonical SMILES for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-ethyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]carbamate is CCn1ncc(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NCC(C)C.
What is the InChIKey of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-ethyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]carbamate?
The InChIKey is OISKEZXTTSUCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O3/c1-4-31-18(20(32)26-7-13(2)3)17(11-27-31)30-22(33)34-21-19(28-15-8-23-12-24-9-15)25-10-16(29-21)14-5-6-14/h8-14H,4-7H2,1-3H3,(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-[1-ethyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]carbamate?
[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-ethyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]carbamate has a molecular weight of 465.52 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 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-ethyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 130443133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).