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

C21H30N8O2S — CID 58177237

IUPAC2-N,2-N-dimethyl-4-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(C)C)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C21H30N8O2S/c1-14(2)13-32(30,31)29-9-5-6-15(12-29)25-19-16(10-24-21(27-19)28(3)4)18-11-23-20-17(26-18)7-8-22-20/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3,(H,22,23)(H,24,25,27)/t15-/m0/s1
InChIKeyRMSRKKFWYZMWLY-HNNXBMFYSA-N
MW458.59 g/mol
LogP2.34
Rot. Bonds7

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

2-N,2-N-dimethyl-4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine (PubChem CID 58177237) has the molecular formula C21H30N8O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-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 Name2-N,2-N-dimethyl-4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine
PubChem CID58177237
Molecular FormulaC21H30N8O2S
Molecular Weight458.59 g/mol
Exact Mass458.22
IUPAC Name2-N,2-N-dimethyl-4-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(C)C)ncc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C21H30N8O2S/c1-14(2)13-32(30,31)29-9-5-6-15(12-29)25-19-16(10-24-21(27-19)28(3)4)18-11-23-20-17(26-18)7-8-22-20/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3,(H,22,23)(H,24,25,27)/t15-/m0/s1
InChIKeyRMSRKKFWYZMWLY-HNNXBMFYSA-N
XLogP2.34
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-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 2-N,2-N-dimethyl-4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine (CID 58177237) is 2-N,2-N-dimethyl-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 2-N,2-N-dimethyl-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 2-N,2-N-dimethyl-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(C)C)ncc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 2-N,2-N-dimethyl-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 RMSRKKFWYZMWLY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30N8O2S/c1-14(2)13-32(30,31)29-9-5-6-15(12-29)25-19-16(10-24-21(27-19)28(3)4)18-11-23-20-17(26-18)7-8-22-20/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3,(H,22,23)(H,24,25,27)/t15-/m0/s1.
What are the key properties of 2-N,2-N-dimethyl-4-N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine?
2-N,2-N-dimethyl-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 458.59 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-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 58177237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).