1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

C17H26N6O3S — CID 59363383

IUPAC1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESCC(C)(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C17H26N6O3S/c1-17(2,3)11-27(25,26)23-8-4-5-12(10-23)20-16(24)22-14-9-19-15-13(21-14)6-7-18-15/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,18,19)(H2,20,21,22,24)/t12-/m0/s1
InChIKeyNTPSGWBTLNGXPM-LBPRGKRZSA-N
MW394.50 g/mol
LogP1.92
Rot. Bonds4

About 1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (PubChem CID 59363383) has the molecular formula C17H26N6O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
PubChem CID59363383
Molecular FormulaC17H26N6O3S
Molecular Weight394.50 g/mol
Exact Mass394.18
IUPAC Name1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESCC(C)(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C17H26N6O3S/c1-17(2,3)11-27(25,26)23-8-4-5-12(10-23)20-16(24)22-14-9-19-15-13(21-14)6-7-18-15/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,18,19)(H2,20,21,22,24)/t12-/m0/s1
InChIKeyNTPSGWBTLNGXPM-LBPRGKRZSA-N
XLogP1.92
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The IUPAC name of 1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (CID 59363383) is 1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.
What is the SMILES notation for 1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The canonical SMILES for 1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is CC(C)(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The InChIKey is NTPSGWBTLNGXPM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26N6O3S/c1-17(2,3)11-27(25,26)23-8-4-5-12(10-23)20-16(24)22-14-9-19-15-13(21-14)6-7-18-15/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,18,19)(H2,20,21,22,24)/t12-/m0/s1.
What are the key properties of 1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea has a molecular weight of 394.50 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is sourced from PubChem (CID 59363383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).