N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide

C25H30N6O2S2 — CID 146323001

IUPACN-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide
SMILESCCCCS(=O)c1[nH]c2nc(-c3nccs3)cc(-c3ccc(CNC(=O)CN(C)C)cc3)c2c1N
InChIInChI=1S/C25H30N6O2S2/c1-4-5-12-35(33)25-22(26)21-18(13-19(29-23(21)30-25)24-27-10-11-34-24)17-8-6-16(7-9-17)14-28-20(32)15-31(2)3/h6-11,13H,4-5,12,14-15,26H2,1-3H3,(H,28,32)(H,29,30)
InChIKeyTZEXDLPHXMMBHN-UHFFFAOYSA-N
MW510.69 g/mol
LogP4.02
Rot. Bonds10

About N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide

N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide (PubChem CID 146323001) has the molecular formula C25H30N6O2S2 and a molecular weight of 510.69 g/mol. Its IUPAC name is N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide
PubChem CID146323001
Molecular FormulaC25H30N6O2S2
Molecular Weight510.69 g/mol
Exact Mass510.19
IUPAC NameN-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide
SMILESCCCCS(=O)c1[nH]c2nc(-c3nccs3)cc(-c3ccc(CNC(=O)CN(C)C)cc3)c2c1N
InChIInChI=1S/C25H30N6O2S2/c1-4-5-12-35(33)25-22(26)21-18(13-19(29-23(21)30-25)24-27-10-11-34-24)17-8-6-16(7-9-17)14-28-20(32)15-31(2)3/h6-11,13H,4-5,12,14-15,26H2,1-3H3,(H,28,32)(H,29,30)
InChIKeyTZEXDLPHXMMBHN-UHFFFAOYSA-N
XLogP4.02
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.69
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide (CID 146323001) is N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide is CCCCS(=O)c1[nH]c2nc(-c3nccs3)cc(-c3ccc(CNC(=O)CN(C)C)cc3)c2c1N.
What is the InChIKey of N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide?
The InChIKey is TZEXDLPHXMMBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S2/c1-4-5-12-35(33)25-22(26)21-18(13-19(29-23(21)30-25)24-27-10-11-34-24)17-8-6-16(7-9-17)14-28-20(32)15-31(2)3/h6-11,13H,4-5,12,14-15,26H2,1-3H3,(H,28,32)(H,29,30).
What are the key properties of N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide?
N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide has a molecular weight of 510.69 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 146323001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).