4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

C23H27N7O3S — CID 162133079

IUPAC4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
SMILESC#CCC(=O)N1CCC[C@@H](Nc2c(-c3cc(NS(=O)(=O)N(C)C)ccn3)cnc3[nH]ccc23)C1
InChIInChI=1S/C23H27N7O3S/c1-4-6-21(31)30-12-5-7-17(15-30)27-22-18-9-11-25-23(18)26-14-19(22)20-13-16(8-10-24-20)28-34(32,33)29(2)3/h1,8-11,13-14,17H,5-7,12,15H2,2-3H3,(H,24,28)(H2,25,26,27)/t17-/m1/s1
InChIKeyAPYJKAYTPUAFDY-QGZVFWFLSA-N
MW481.58 g/mol
LogP2.27
Rot. Bonds7

About 4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162133079) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID162133079
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
SMILESC#CCC(=O)N1CCC[C@@H](Nc2c(-c3cc(NS(=O)(=O)N(C)C)ccn3)cnc3[nH]ccc23)C1
InChIInChI=1S/C23H27N7O3S/c1-4-6-21(31)30-12-5-7-17(15-30)27-22-18-9-11-25-23(18)26-14-19(22)20-13-16(8-10-24-20)28-34(32,33)29(2)3/h1,8-11,13-14,17H,5-7,12,15H2,2-3H3,(H,24,28)(H2,25,26,27)/t17-/m1/s1
InChIKeyAPYJKAYTPUAFDY-QGZVFWFLSA-N
XLogP2.27
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (CID 162133079) is 4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is C#CCC(=O)N1CCC[C@@H](Nc2c(-c3cc(NS(=O)(=O)N(C)C)ccn3)cnc3[nH]ccc23)C1.
What is the InChIKey of 4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is APYJKAYTPUAFDY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-4-6-21(31)30-12-5-7-17(15-30)27-22-18-9-11-25-23(18)26-14-19(22)20-13-16(8-10-24-20)28-34(32,33)29(2)3/h1,8-11,13-14,17H,5-7,12,15H2,2-3H3,(H,24,28)(H2,25,26,27)/t17-/m1/s1.
What are the key properties of 4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 481.58 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-but-3-ynoylpiperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162133079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).