N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide

C22H20N6O2 — CID 76901364

IUPACN-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide
SMILESCC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccncn4)ccc3C)cnc2[nH]1
InChIInChI=1S/C22H20N6O2/c1-13-3-4-17(27-22(30)19-5-6-23-12-26-19)8-16(13)10-24-18-7-15-9-20(14(2)29)28-21(15)25-11-18/h3-9,11-12,24H,10H2,1-2H3,(H,25,28)(H,27,30)
InChIKeyLGCOBKNVOAVDFF-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.73
Rot. Bonds6

About N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide

N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide (PubChem CID 76901364) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide
PubChem CID76901364
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC NameN-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide
SMILESCC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccncn4)ccc3C)cnc2[nH]1
InChIInChI=1S/C22H20N6O2/c1-13-3-4-17(27-22(30)19-5-6-23-12-26-19)8-16(13)10-24-18-7-15-9-20(14(2)29)28-21(15)25-11-18/h3-9,11-12,24H,10H2,1-2H3,(H,25,28)(H,27,30)
InChIKeyLGCOBKNVOAVDFF-UHFFFAOYSA-N
XLogP3.73
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90269494
methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 144657291
5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 118646774
methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90258546
methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 141408836
methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76901553
N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane
CID 144657224
N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-(2-methoxyethoxy)benzamide
CID 163978628
5-[[5-[[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 90269500
N-(3-chloro-4-methylphenyl)-5-[(2-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188320
methyl 5-[[2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76902895
N-naphthalen-2-ylpyrimidine-4-carboxamide
CID 140508314

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide (CID 76901364) is N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide is CC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccncn4)ccc3C)cnc2[nH]1.
What is the InChIKey of N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide?
The InChIKey is LGCOBKNVOAVDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-13-3-4-17(27-22(30)19-5-6-23-12-26-19)8-16(13)10-24-18-7-15-9-20(14(2)29)28-21(15)25-11-18/h3-9,11-12,24H,10H2,1-2H3,(H,25,28)(H,27,30).
What are the key properties of N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide?
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 76901364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).