6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one

C17H17BrN8O3 — CID 144771349

IUPAC6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)N4CCOCC4)c(Br)c23)c(=O)[nH]c1N
InChIInChI=1S/C17H17BrN8O3/c18-11-10-14(23-9-5-8(6-19)13(20)25-16(9)27)21-7-22-15(10)24-12(11)17(28)26-1-3-29-4-2-26/h5-7,19H,1-4H2,(H3,20,25,27)(H2,21,22,23,24)/b19-6+
InChIKeyZNEAXEBJJVUGNI-KPSZGOFPSA-N
MW461.28 g/mol
LogP1.20
Rot. Bonds4

About 6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one

6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one (PubChem CID 144771349) has the molecular formula C17H17BrN8O3 and a molecular weight of 461.28 g/mol. Its IUPAC name is 6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one
PubChem CID144771349
Molecular FormulaC17H17BrN8O3
Molecular Weight461.28 g/mol
Exact Mass460.06
IUPAC Name6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)N4CCOCC4)c(Br)c23)c(=O)[nH]c1N
InChIInChI=1S/C17H17BrN8O3/c18-11-10-14(23-9-5-8(6-19)13(20)25-16(9)27)21-7-22-15(10)24-12(11)17(28)26-1-3-29-4-2-26/h5-7,19H,1-4H2,(H3,20,25,27)(H2,21,22,23,24)/b19-6+
InChIKeyZNEAXEBJJVUGNI-KPSZGOFPSA-N
XLogP1.20
TPSA165.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.28
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one with MolForge

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Related Compounds

[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 144594941
4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 144595046
4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 144771446
[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
(3-amino-4-methanimidoylphenyl)-morpholin-4-ylmethanone
CID 144998391
6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide
CID 144771340
2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;morpholine-4-carbaldehyde
CID 144847662
[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-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone
CID 89344364
4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine
CID 144594944
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
(6-bromo-1H-benzimidazol-2-yl)-morpholin-4-ylmethanone
CID 129160689

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one?
The IUPAC name of 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) is 6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one.
What is the SMILES notation for 6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one?
The canonical SMILES for 6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one is [H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)N4CCOCC4)c(Br)c23)c(=O)[nH]c1N.
What is the InChIKey of 6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one?
The InChIKey is ZNEAXEBJJVUGNI-KPSZGOFPSA-N. The full InChI is InChI=1S/C17H17BrN8O3/c18-11-10-14(23-9-5-8(6-19)13(20)25-16(9)27)21-7-22-15(10)24-12(11)17(28)26-1-3-29-4-2-26/h5-7,19H,1-4H2,(H3,20,25,27)(H2,21,22,23,24)/b19-6+.
What are the key properties of 6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one?
6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one has a molecular weight of 461.28 g/mol, XLogP of 1.20, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one is sourced from PubChem (CID 144771349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).