6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C22H22N8O3 — CID 58548297

IUPAC6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCC1(NC(=O)c2ncccc2NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)COC1
InChIInChI=1S/C22H22N8O3/c1-22(10-33-11-22)30-21(32)17-15(3-2-6-25-17)29-20(31)18-19(27-14-7-23-12-24-8-14)26-9-16(28-18)13-4-5-13/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,26,27)(H,29,31)(H,30,32)
InChIKeyABELAFVBUKBPTB-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.05
Rot. Bonds7

About 6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 58548297) has the molecular formula C22H22N8O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID58548297
Molecular FormulaC22H22N8O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCC1(NC(=O)c2ncccc2NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)COC1
InChIInChI=1S/C22H22N8O3/c1-22(10-33-11-22)30-21(32)17-15(3-2-6-25-17)29-20(31)18-19(27-14-7-23-12-24-8-14)26-9-16(28-18)13-4-5-13/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,26,27)(H,29,31)(H,30,32)
InChIKeyABELAFVBUKBPTB-UHFFFAOYSA-N
XLogP2.05
TPSA143.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 58548297) is 6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CC1(NC(=O)c2ncccc2NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)COC1.
What is the InChIKey of 6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is ABELAFVBUKBPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O3/c1-22(10-33-11-22)30-21(32)17-15(3-2-6-25-17)29-20(31)18-19(27-14-7-23-12-24-8-14)26-9-16(28-18)13-4-5-13/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,26,27)(H,29,31)(H,30,32).
What are the key properties of 6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 446.47 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[2-[(3-methyloxetan-3-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 58548297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).