N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H27N5O3S — CID 148882126

About N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 148882126) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 148882126
• Molecular Formula: C22H27N5O3S
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.18
• IUPAC Name: N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: C[C@H](NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)N4CCOCC4)s3)nc12)C(C)(C)C
• InChI: InChI=1S/C22H27N5O3S/c1-13(22(2,3)4)25-20(28)14-11-23-19-18(14)26-15(12-24-19)16-5-6-17(31-16)21(29)27-7-9-30-10-8-27/h5-6,11-13H,7-10H2,1-4H3,(H,23,24)(H,25,28)/t13-/m0/s1
• InChIKey: PDHAJBJLTSYEJK-ZDUSSCGKSA-N
• XLogP: 3.32
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 148882126) is N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C[C@H](NC(=O)c1c[nH]c2ncc(-c3ccc(C(=O)N4CCOCC4)s3)nc12)C(C)(C)C.

What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is PDHAJBJLTSYEJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-13(22(2,3)4)25-20(28)14-11-23-19-18(14)26-15(12-24-19)16-5-6-17(31-16)21(29)27-7-9-30-10-8-27/h5-6,11-13H,7-10H2,1-4H3,(H,23,24)(H,25,28)/t13-/m0/s1.

What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3,3-dimethylbutan-2-yl]-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 148882126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).