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

C19H26N8O2S — CID 50922915

IUPAC4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine
SMILESCC(C)CS(=O)(=O)N1CCC[C@H](Nc2nc(N)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C19H26N8O2S/c1-12(2)11-30(28,29)27-7-3-4-13(10-27)24-17-14(8-23-19(20)26-17)16-9-22-18-15(25-16)5-6-21-18/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3,(H,21,22)(H3,20,23,24,26)/t13-/m0/s1
InChIKeyOKNGBMISBWKGAC-ZDUSSCGKSA-N
MW430.54 g/mol
LogP1.86
Rot. Bonds6

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

4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine (PubChem CID 50922915) has the molecular formula C19H26N8O2S and a molecular weight of 430.54 g/mol. Its IUPAC name is 4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine
PubChem CID50922915
Molecular FormulaC19H26N8O2S
Molecular Weight430.54 g/mol
Exact Mass430.19
IUPAC Name4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine
SMILESCC(C)CS(=O)(=O)N1CCC[C@H](Nc2nc(N)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C19H26N8O2S/c1-12(2)11-30(28,29)27-7-3-4-13(10-27)24-17-14(8-23-19(20)26-17)16-9-22-18-15(25-16)5-6-21-18/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3,(H,21,22)(H3,20,23,24,26)/t13-/m0/s1
InChIKeyOKNGBMISBWKGAC-ZDUSSCGKSA-N
XLogP1.86
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 51.86
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-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine (CID 50922915) is 4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-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-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine is CC(C)CS(=O)(=O)N1CCC[C@H](Nc2nc(N)ncc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine?
The InChIKey is OKNGBMISBWKGAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N8O2S/c1-12(2)11-30(28,29)27-7-3-4-13(10-27)24-17-14(8-23-19(20)26-17)16-9-22-18-15(25-16)5-6-21-18/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3,(H,21,22)(H3,20,23,24,26)/t13-/m0/s1.
What are the key properties of 4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine?
4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine has a molecular weight of 430.54 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 50922915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).