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

C18H24N8O2S — CID 58177236

IUPAC2-N,2-N-dimethyl-4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine
SMILESCN(C)c1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C18H24N8O2S/c1-25(2)18-21-9-13(15-10-20-17-14(23-15)6-7-19-17)16(24-18)22-12-5-4-8-26(11-12)29(3,27)28/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,19,20)(H,21,22,24)/t12-/m0/s1
InChIKeyDZVVSKDVSJQTOZ-LBPRGKRZSA-N
MW416.51 g/mol
LogP1.32
Rot. Bonds5

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

2-N,2-N-dimethyl-4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine (PubChem CID 58177236) has the molecular formula C18H24N8O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-4-N-[(3S)-1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine
PubChem CID58177236
Molecular FormulaC18H24N8O2S
Molecular Weight416.51 g/mol
Exact Mass416.17
IUPAC Name2-N,2-N-dimethyl-4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine
SMILESCN(C)c1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C18H24N8O2S/c1-25(2)18-21-9-13(15-10-20-17-14(23-15)6-7-19-17)16(24-18)22-12-5-4-8-26(11-12)29(3,27)28/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,19,20)(H,21,22,24)/t12-/m0/s1
InChIKeyDZVVSKDVSJQTOZ-LBPRGKRZSA-N
XLogP1.32
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N,2-N-dimethyl-4-N-[(3S)-1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-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-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine (CID 58177236) is 2-N,2-N-dimethyl-4-N-[(3S)-1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-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-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine is CN(C)c1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1.
What is the InChIKey of 2-N,2-N-dimethyl-4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine?
The InChIKey is DZVVSKDVSJQTOZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N8O2S/c1-25(2)18-21-9-13(15-10-20-17-14(23-15)6-7-19-17)16(24-18)22-12-5-4-8-26(11-12)29(3,27)28/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,19,20)(H,21,22,24)/t12-/m0/s1.
What are the key properties of 2-N,2-N-dimethyl-4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine?
2-N,2-N-dimethyl-4-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine has a molecular weight of 416.51 g/mol, XLogP of 1.32, 5 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-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58177236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).