[4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone

C24H22N8O — CID 143181565

IUPAC[4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C4=CCN(C(=O)c5ccccn5)CC4)cc23)ccc1N
InChIInChI=1S/C24H22N8O/c25-13-16-11-17(4-5-19(16)26)30-22-18-12-21(31-23(18)29-14-28-22)15-6-9-32(10-7-15)24(33)20-3-1-2-8-27-20/h1-6,8,11-14,25H,7,9-10,26H2,(H2,28,29,30,31)/b25-13+
InChIKeyHYSSBZAJKLNVBC-DHRITJCHSA-N
MW438.50 g/mol
LogP3.61
Rot. Bonds5

About [4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone

[4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone (PubChem CID 143181565) has the molecular formula C24H22N8O and a molecular weight of 438.50 g/mol. Its IUPAC name is [4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone
PubChem CID143181565
Molecular FormulaC24H22N8O
Molecular Weight438.50 g/mol
Exact Mass438.19
IUPAC Name[4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C4=CCN(C(=O)c5ccccn5)CC4)cc23)ccc1N
InChIInChI=1S/C24H22N8O/c25-13-16-11-17(4-5-19(16)26)30-22-18-12-21(31-23(18)29-14-28-22)15-6-9-32(10-7-15)24(33)20-3-1-2-8-27-20/h1-6,8,11-14,25H,7,9-10,26H2,(H2,28,29,30,31)/b25-13+
InChIKeyHYSSBZAJKLNVBC-DHRITJCHSA-N
XLogP3.61
TPSA136.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 143181247
[2-amino-5-[[6-[1-(pyridin-2-ylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
CID 143181559
[2-amino-5-[[6-[1-(phenylcarbamothioyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
CID 143181307
tert-butyl 4-[4-(3-carbamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11597243
4-[4-[3-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 69275552
1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(dimethylamino)ethanone
CID 11568229
N-tert-butyl-4-[4-[(1-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58709959
4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 144595046
[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 58709807
1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-[di(propan-2-yl)amino]propan-1-one
CID 58710071
tert-butyl 4-[4-[(3-ethyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709831
1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 11504065

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone (CID 143181565) is [4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone is [H]/N=C/c1cc(Nc2ncnc3[nH]c(C4=CCN(C(=O)c5ccccn5)CC4)cc23)ccc1N.
What is the InChIKey of [4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is HYSSBZAJKLNVBC-DHRITJCHSA-N. The full InChI is InChI=1S/C24H22N8O/c25-13-16-11-17(4-5-19(16)26)30-22-18-12-21(31-23(18)29-14-28-22)15-6-9-32(10-7-15)24(33)20-3-1-2-8-27-20/h1-6,8,11-14,25H,7,9-10,26H2,(H2,28,29,30,31)/b25-13+.
What are the key properties of [4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone?
[4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 438.50 g/mol, XLogP of 3.61, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 143181565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).