N-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C17H20N6O2S — CID 144576890

IUPACN-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCS(=O)c1cncc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c1
InChIInChI=1S/C17H20N6O2S/c1-17(2,3)23-16(24)12-8-19-15-14(12)22-13(9-20-15)21-10-5-11(26(4)25)7-18-6-10/h5-9H,1-4H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyCTXVOWOSOLADAL-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.36
Rot. Bonds4

About N-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 144576890) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID144576890
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC NameN-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCS(=O)c1cncc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c1
InChIInChI=1S/C17H20N6O2S/c1-17(2,3)23-16(24)12-8-19-15-14(12)22-13(9-20-15)21-10-5-11(26(4)25)7-18-6-10/h5-9H,1-4H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyCTXVOWOSOLADAL-UHFFFAOYSA-N
XLogP2.36
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 144576890) is N-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CS(=O)c1cncc(Nc2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c1.
What is the InChIKey of N-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is CTXVOWOSOLADAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-17(2,3)23-16(24)12-8-19-15-14(12)22-13(9-20-15)21-10-5-11(26(4)25)7-18-6-10/h5-9H,1-4H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of N-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(5-methylsulfinyl-3-pyridinyl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 144576890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).