[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone

C20H22BrN7O2 — CID 144594921

IUPAC[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)N4CCCCC4)c(Br)c23)c(OC)cc1N
InChIInChI=1S/C20H22BrN7O2/c1-30-14-8-12(23)11(9-22)7-13(14)26-18-15-16(21)17(27-19(15)25-10-24-18)20(29)28-5-3-2-4-6-28/h7-10,22H,2-6,23H2,1H3,(H2,24,25,26,27)/b22-9+
InChIKeyZYOKUVYDSSXYAO-LSFURLLWSA-N
MW472.35 g/mol
LogP3.68
Rot. Bonds5

About [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone

[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone (PubChem CID 144594921) has the molecular formula C20H22BrN7O2 and a molecular weight of 472.35 g/mol. Its IUPAC name is [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
PubChem CID144594921
Molecular FormulaC20H22BrN7O2
Molecular Weight472.35 g/mol
Exact Mass471.10
IUPAC Name[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)N4CCCCC4)c(Br)c23)c(OC)cc1N
InChIInChI=1S/C20H22BrN7O2/c1-30-14-8-12(23)11(9-22)7-13(14)26-18-15-16(21)17(27-19(15)25-10-24-18)20(29)28-5-3-2-4-6-28/h7-10,22H,2-6,23H2,1H3,(H2,24,25,26,27)/b22-9+
InChIKeyZYOKUVYDSSXYAO-LSFURLLWSA-N
XLogP3.68
TPSA133.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.68
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'}

Analyze [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone with MolForge

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

Launch Full Analysis

Related Compounds

[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 144594941
6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one
CID 144771349
4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 137094774
4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 123501168
4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 144595046
4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine
CID 144594944
4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 144771393
[5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 87057251
4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 144594945
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde
CID 144847803
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-methylsulfinylformamide
CID 144847597
4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 144771446

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone (CID 144594921) is [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone is [H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)N4CCCCC4)c(Br)c23)c(OC)cc1N.
What is the InChIKey of [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?
The InChIKey is ZYOKUVYDSSXYAO-LSFURLLWSA-N. The full InChI is InChI=1S/C20H22BrN7O2/c1-30-14-8-12(23)11(9-22)7-13(14)26-18-15-16(21)17(27-19(15)25-10-24-18)20(29)28-5-3-2-4-6-28/h7-10,22H,2-6,23H2,1H3,(H2,24,25,26,27)/b22-9+.
What are the key properties of [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?
[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone has a molecular weight of 472.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 144594921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).