2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine

C16H18ClN7O2S — CID 50995340

IUPAC2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCCC(Nc2nc(Cl)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C16H18ClN7O2S/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)(H,20,21,23)
InChIKeyKRHZDZQVASLABQ-UHFFFAOYSA-N
MW407.89 g/mol
LogP1.90
Rot. Bonds4

About 2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine

2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine (PubChem CID 50995340) has the molecular formula C16H18ClN7O2S and a molecular weight of 407.89 g/mol. Its IUPAC name is 2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine
PubChem CID50995340
Molecular FormulaC16H18ClN7O2S
Molecular Weight407.89 g/mol
Exact Mass407.09
IUPAC Name2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCCC(Nc2nc(Cl)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C16H18ClN7O2S/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)(H,20,21,23)
InChIKeyKRHZDZQVASLABQ-UHFFFAOYSA-N
XLogP1.90
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine (CID 50995340) is 2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine is CS(=O)(=O)N1CCCC(Nc2nc(Cl)ncc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
The InChIKey is KRHZDZQVASLABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN7O2S/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)(H,20,21,23).
What are the key properties of 2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine has a molecular weight of 407.89 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methylsulfonylpiperidin-3-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 50995340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).