4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide

C26H22N6O — CID 122421772

IUPAC4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
SMILESCN(C)CC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1
InChIInChI=1S/C26H22N6O/c1-32(2)12-4-7-24(33)31-19-6-3-5-17(13-19)18-14-22-23(16-30-26(22)29-15-18)20-8-10-27-25-21(20)9-11-28-25/h3,5-6,8-11,13-16H,12H2,1-2H3,(H,27,28)(H,29,30)(H,31,33)
InChIKeyWRSCHGCDZAMTAH-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.28
Rot. Bonds4

About 4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide

4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide (PubChem CID 122421772) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
PubChem CID122421772
Molecular FormulaC26H22N6O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC Name4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
SMILESCN(C)CC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1
InChIInChI=1S/C26H22N6O/c1-32(2)12-4-7-24(33)31-19-6-3-5-17(13-19)18-14-22-23(16-30-26(22)29-15-18)20-8-10-27-25-21(20)9-11-28-25/h3,5-6,8-11,13-16H,12H2,1-2H3,(H,27,28)(H,29,30)(H,31,33)
InChIKeyWRSCHGCDZAMTAH-UHFFFAOYSA-N
XLogP4.28
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide?
The IUPAC name of 4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide (CID 122421772) is 4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide.
What is the SMILES notation for 4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide?
The canonical SMILES for 4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide is CN(C)CC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1.
What is the InChIKey of 4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide?
The InChIKey is WRSCHGCDZAMTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O/c1-32(2)12-4-7-24(33)31-19-6-3-5-17(13-19)18-14-22-23(16-30-26(22)29-15-18)20-8-10-27-25-21(20)9-11-28-25/h3,5-6,8-11,13-16H,12H2,1-2H3,(H,27,28)(H,29,30)(H,31,33).
What are the key properties of 4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide?
4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide has a molecular weight of 434.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide is sourced from PubChem (CID 122421772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).