6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C23H25N7O2S — CID 54759835

IUPAC6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCCNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)sc2c1CCCC2
InChIInChI=1S/C23H25N7O2S/c1-2-26-21(31)18-15-5-3-4-6-17(15)33-23(18)30-22(32)19-20(28-14-9-24-12-25-10-14)27-11-16(29-19)13-7-8-13/h9-13H,2-8H2,1H3,(H,26,31)(H,27,28)(H,30,32)
InChIKeyJTKUJBCOVQDAMM-UHFFFAOYSA-N
MW463.57 g/mol
LogP3.83
Rot. Bonds7

About 6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 54759835) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is 6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID54759835
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCCNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)sc2c1CCCC2
InChIInChI=1S/C23H25N7O2S/c1-2-26-21(31)18-15-5-3-4-6-17(15)33-23(18)30-22(32)19-20(28-14-9-24-12-25-10-14)27-11-16(29-19)13-7-8-13/h9-13H,2-8H2,1H3,(H,26,31)(H,27,28)(H,30,32)
InChIKeyJTKUJBCOVQDAMM-UHFFFAOYSA-N
XLogP3.83
TPSA121.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 54759835) is 6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CCNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)sc2c1CCCC2.
What is the InChIKey of 6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is JTKUJBCOVQDAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S/c1-2-26-21(31)18-15-5-3-4-6-17(15)33-23(18)30-22(32)19-20(28-14-9-24-12-25-10-14)27-11-16(29-19)13-7-8-13/h9-13H,2-8H2,1H3,(H,26,31)(H,27,28)(H,30,32).
What are the key properties of 6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 463.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 54759835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).