4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine

C16H20N8O2S — CID 58177247

IUPAC4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCC[C@H](Nc2nc(N)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C16H20N8O2S/c1-27(25,26)24-6-2-3-10(9-24)21-14-11(7-20-16(17)23-14)13-8-19-15-12(22-13)4-5-18-15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,19)(H3,17,20,21,23)/t10-/m0/s1
InChIKeyVFFDONNNTMZBAM-JTQLQIEISA-N
MW388.46 g/mol
LogP0.83
Rot. Bonds4

About 4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine

4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine (PubChem CID 58177247) has the molecular formula C16H20N8O2S and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine
PubChem CID58177247
Molecular FormulaC16H20N8O2S
Molecular Weight388.46 g/mol
Exact Mass388.14
IUPAC Name4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCC[C@H](Nc2nc(N)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C16H20N8O2S/c1-27(25,26)24-6-2-3-10(9-24)21-14-11(7-20-16(17)23-14)13-8-19-15-12(22-13)4-5-18-15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,19)(H3,17,20,21,23)/t10-/m0/s1
InChIKeyVFFDONNNTMZBAM-JTQLQIEISA-N
XLogP0.83
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine (CID 58177247) is 4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine is CS(=O)(=O)N1CCC[C@H](Nc2nc(N)ncc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine?
The InChIKey is VFFDONNNTMZBAM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N8O2S/c1-27(25,26)24-6-2-3-10(9-24)21-14-11(7-20-16(17)23-14)13-8-19-15-12(22-13)4-5-18-15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,19)(H3,17,20,21,23)/t10-/m0/s1.
What are the key properties of 4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine?
4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine has a molecular weight of 388.46 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58177247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).