3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine

C34H42N12O4S2 — CID 158498087

IUPAC3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
SMILESCS(=O)(=O)N1CCCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.CS(=O)(=O)N1CCCC(Nc2ncccc2-c2cnc3c(n2)CCN3)C1
InChIInChI=1S/C17H22N6O2S.C17H20N6O2S/c2*1-26(24,25)23-9-3-4-12(11-23)21-16-13(5-2-7-18-16)15-10-20-17-14(22-15)6-8-19-17/h2,5,7,10,12H,3-4,6,8-9,11H2,1H3,(H,18,21)(H,19,20);2,5-8,10,12H,3-4,9,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyHJNSNKKMIIKXOY-UHFFFAOYSA-N
MW746.92 g/mol
LogP3.20
Rot. Bonds8

About 3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine

3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine (PubChem CID 158498087) has the molecular formula C34H42N12O4S2 and a molecular weight of 746.92 g/mol. Its IUPAC name is 3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
PubChem CID158498087
Molecular FormulaC34H42N12O4S2
Molecular Weight746.92 g/mol
Exact Mass746.29
IUPAC Name3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
SMILESCS(=O)(=O)N1CCCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.CS(=O)(=O)N1CCCC(Nc2ncccc2-c2cnc3c(n2)CCN3)C1
InChIInChI=1S/C17H22N6O2S.C17H20N6O2S/c2*1-26(24,25)23-9-3-4-12(11-23)21-16-13(5-2-7-18-16)15-10-20-17-14(22-15)6-8-19-17/h2,5,7,10,12H,3-4,6,8-9,11H2,1H3,(H,18,21)(H,19,20);2,5-8,10,12H,3-4,9,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyHJNSNKKMIIKXOY-UHFFFAOYSA-N
XLogP3.20
TPSA203.98 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.92
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
The IUPAC name of 3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine (CID 158498087) is 3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
The canonical SMILES for 3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine is CS(=O)(=O)N1CCCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.CS(=O)(=O)N1CCCC(Nc2ncccc2-c2cnc3c(n2)CCN3)C1.
What is the InChIKey of 3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
The InChIKey is HJNSNKKMIIKXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S.C17H20N6O2S/c2*1-26(24,25)23-9-3-4-12(11-23)21-16-13(5-2-7-18-16)15-10-20-17-14(22-15)6-8-19-17/h2,5,7,10,12H,3-4,6,8-9,11H2,1H3,(H,18,21)(H,19,20);2,5-8,10,12H,3-4,9,11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine?
3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine has a molecular weight of 746.92 g/mol, XLogP of 3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine;N-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine is sourced from PubChem (CID 158498087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).