2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile

C19H23N9O2S — CID 50995153

IUPAC2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile
SMILESCN(C)c1ncc(-c2cnc3[nH]cc(C#N)c3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C19H23N9O2S/c1-27(2)19-23-9-14(15-10-22-18-16(25-15)12(7-20)8-21-18)17(26-19)24-13-5-4-6-28(11-13)31(3,29)30/h8-10,13H,4-6,11H2,1-3H3,(H,21,22)(H,23,24,26)/t13-/m0/s1
InChIKeyKHSOZOOBSQCDRG-ZDUSSCGKSA-N
MW441.52 g/mol
LogP1.19
Rot. Bonds5

About 2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile

2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile (PubChem CID 50995153) has the molecular formula C19H23N9O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile
PubChem CID50995153
Molecular FormulaC19H23N9O2S
Molecular Weight441.52 g/mol
Exact Mass441.17
IUPAC Name2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile
SMILESCN(C)c1ncc(-c2cnc3[nH]cc(C#N)c3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C19H23N9O2S/c1-27(2)19-23-9-14(15-10-22-18-16(25-15)12(7-20)8-21-18)17(26-19)24-13-5-4-6-28(11-13)31(3,29)30/h8-10,13H,4-6,11H2,1-3H3,(H,21,22)(H,23,24,26)/t13-/m0/s1
InChIKeyKHSOZOOBSQCDRG-ZDUSSCGKSA-N
XLogP1.19
TPSA143.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile?
The IUPAC name of 2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile (CID 50995153) is 2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile.
What is the SMILES notation for 2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile?
The canonical SMILES for 2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile is CN(C)c1ncc(-c2cnc3[nH]cc(C#N)c3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1.
What is the InChIKey of 2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile?
The InChIKey is KHSOZOOBSQCDRG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N9O2S/c1-27(2)19-23-9-14(15-10-22-18-16(25-15)12(7-20)8-21-18)17(26-19)24-13-5-4-6-28(11-13)31(3,29)30/h8-10,13H,4-6,11H2,1-3H3,(H,21,22)(H,23,24,26)/t13-/m0/s1.
What are the key properties of 2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile?
2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile has a molecular weight of 441.52 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-5-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile is sourced from PubChem (CID 50995153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).