2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine

C23H33N9O2S — CID 58177221

IUPAC2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine
SMILESCN(C)C1CCN(c2ncc(-c3cnc4[nH]ccc4n3)c(N[C@H]3CCCN(S(C)(=O)=O)C3)n2)CC1
InChIInChI=1S/C23H33N9O2S/c1-30(2)17-7-11-31(12-8-17)23-26-13-18(20-14-25-22-19(28-20)6-9-24-22)21(29-23)27-16-5-4-10-32(15-16)35(3,33)34/h6,9,13-14,16-17H,4-5,7-8,10-12,15H2,1-3H3,(H,24,25)(H,26,27,29)/t16-/m0/s1
InChIKeyWYHTYLVLSXUWPH-INIZCTEOSA-N
MW499.65 g/mol
LogP1.78
Rot. Bonds6

About 2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine

2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine (PubChem CID 58177221) has the molecular formula C23H33N9O2S and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine
PubChem CID58177221
Molecular FormulaC23H33N9O2S
Molecular Weight499.65 g/mol
Exact Mass499.25
IUPAC Name2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine
SMILESCN(C)C1CCN(c2ncc(-c3cnc4[nH]ccc4n3)c(N[C@H]3CCCN(S(C)(=O)=O)C3)n2)CC1
InChIInChI=1S/C23H33N9O2S/c1-30(2)17-7-11-31(12-8-17)23-26-13-18(20-14-25-22-19(28-20)6-9-24-22)21(29-23)27-16-5-4-10-32(15-16)35(3,33)34/h6,9,13-14,16-17H,4-5,7-8,10-12,15H2,1-3H3,(H,24,25)(H,26,27,29)/t16-/m0/s1
InChIKeyWYHTYLVLSXUWPH-INIZCTEOSA-N
XLogP1.78
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
The IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine (CID 58177221) is 2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine is CN(C)C1CCN(c2ncc(-c3cnc4[nH]ccc4n3)c(N[C@H]3CCCN(S(C)(=O)=O)C3)n2)CC1.
What is the InChIKey of 2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
The InChIKey is WYHTYLVLSXUWPH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H33N9O2S/c1-30(2)17-7-11-31(12-8-17)23-26-13-18(20-14-25-22-19(28-20)6-9-24-22)21(29-23)27-16-5-4-10-32(15-16)35(3,33)34/h6,9,13-14,16-17H,4-5,7-8,10-12,15H2,1-3H3,(H,24,25)(H,26,27,29)/t16-/m0/s1.
What are the key properties of 2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?
2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine has a molecular weight of 499.65 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)piperidin-1-yl]-N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 58177221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).