6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C21H25ClN6O3 — CID 118638315

IUPAC6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCC(C)N1CCn2c(CNCCNc3cc4[nH]ccc4c(Cl)n3)cc(=O)c(O)c2C1=O
InChIInChI=1S/C21H25ClN6O3/c1-12(2)27-7-8-28-13(9-16(29)19(30)18(28)21(27)31)11-23-5-6-25-17-10-15-14(3-4-24-15)20(22)26-17/h3-4,9-10,12,23-24,30H,5-8,11H2,1-2H3,(H,25,26)
InChIKeyRYORJPGPROSPPH-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.15
Rot. Bonds7

About 6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 118638315) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID118638315
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Name6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCC(C)N1CCn2c(CNCCNc3cc4[nH]ccc4c(Cl)n3)cc(=O)c(O)c2C1=O
InChIInChI=1S/C21H25ClN6O3/c1-12(2)27-7-8-28-13(9-16(29)19(30)18(28)21(27)31)11-23-5-6-25-17-10-15-14(3-4-24-15)20(22)26-17/h3-4,9-10,12,23-24,30H,5-8,11H2,1-2H3,(H,25,26)
InChIKeyRYORJPGPROSPPH-UHFFFAOYSA-N
XLogP2.15
TPSA115.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione with MolForge

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Related Compounds

1-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-(methylamino)ethanone
CID 44440228
N-(2-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-oxoethyl)acetamide
CID 11560956
1-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-(dimethylamino)ethanone
CID 44440229
N-[4-[[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide
CID 49830312
N-[3-[[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide
CID 49830329
2-[7-fluoro-2-oxo-4-[2-[4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]ethyl]quinolin-1-yl]acetamide
CID 9849575
N-[(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-2-[(6S)-6-(4-fluorophenyl)-4-oxo-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-3-yl]acetamide
CID 177905960
N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide
CID 50899059
N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-ethylamino]cyclohexyl]-2-(dimethylamino)acetamide
CID 50899063
N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide
CID 59085714
N-[2-[[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]ethyl]acetamide
CID 69645473
2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoacetamide
CID 69645486

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 118638315) is 6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is CC(C)N1CCn2c(CNCCNc3cc4[nH]ccc4c(Cl)n3)cc(=O)c(O)c2C1=O.
What is the InChIKey of 6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is RYORJPGPROSPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-12(2)27-7-8-28-13(9-16(29)19(30)18(28)21(27)31)11-23-5-6-25-17-10-15-14(3-4-24-15)20(22)26-17/h3-4,9-10,12,23-24,30H,5-8,11H2,1-2H3,(H,25,26).
What are the key properties of 6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 444.92 g/mol, XLogP of 2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(4-chloro-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]ethylamino]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 118638315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).