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

C19H20BrN7O3 — CID 144594941

IUPAC[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)N4CCOCC4)c(Br)c23)c(OC)cc1N
InChIInChI=1S/C19H20BrN7O3/c1-29-13-7-11(22)10(8-21)6-12(13)25-17-14-15(20)16(26-18(14)24-9-23-17)19(28)27-2-4-30-5-3-27/h6-9,21H,2-5,22H2,1H3,(H2,23,24,25,26)/b21-8+
InChIKeySPVWQIMDZQLUPM-ODCIPOBUSA-N
MW474.32 g/mol
LogP2.52
Rot. Bonds5

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

[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 144594941) has the molecular formula C19H20BrN7O3 and a molecular weight of 474.32 g/mol. Its IUPAC name is [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
PubChem CID144594941
Molecular FormulaC19H20BrN7O3
Molecular Weight474.32 g/mol
Exact Mass473.08
IUPAC Name[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)N4CCOCC4)c(Br)c23)c(OC)cc1N
InChIInChI=1S/C19H20BrN7O3/c1-29-13-7-11(22)10(8-21)6-12(13)25-17-14-15(20)16(26-18(14)24-9-23-17)19(28)27-2-4-30-5-3-27/h6-9,21H,2-5,22H2,1H3,(H2,23,24,25,26)/b21-8+
InChIKeySPVWQIMDZQLUPM-ODCIPOBUSA-N
XLogP2.52
TPSA142.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 144594921
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-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
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
[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
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
[5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
CID 118270202
4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 144771446
4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 144594945

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]-morpholin-4-ylmethanone?
The IUPAC name of [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 144594941) is [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is [H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)N4CCOCC4)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]-morpholin-4-ylmethanone?
The InChIKey is SPVWQIMDZQLUPM-ODCIPOBUSA-N. The full InChI is InChI=1S/C19H20BrN7O3/c1-29-13-7-11(22)10(8-21)6-12(13)25-17-14-15(20)16(26-18(14)24-9-23-17)19(28)27-2-4-30-5-3-27/h6-9,21H,2-5,22H2,1H3,(H2,23,24,25,26)/b21-8+.
What are the key properties of [4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 474.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 4 hydrogen bond donors, and 8 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 144594941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).