4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C22H31N7O3 — CID 58129985

IUPAC4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCOc1nc(N)c2c(n1)N(Cc1ccc(OCCCN3CCN(C)CC3)nc1)C(=O)C2
InChIInChI=1S/C22H31N7O3/c1-3-31-22-25-20(23)17-13-19(30)29(21(17)26-22)15-16-5-6-18(24-14-16)32-12-4-7-28-10-8-27(2)9-11-28/h5-6,14H,3-4,7-13,15H2,1-2H3,(H2,23,25,26)
InChIKeyYRDORZPIZXJEBS-UHFFFAOYSA-N
MW441.54 g/mol
LogP0.96
Rot. Bonds9

About 4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58129985) has the molecular formula C22H31N7O3 and a molecular weight of 441.54 g/mol. Its IUPAC name is 4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58129985
Molecular FormulaC22H31N7O3
Molecular Weight441.54 g/mol
Exact Mass441.25
IUPAC Name4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCOc1nc(N)c2c(n1)N(Cc1ccc(OCCCN3CCN(C)CC3)nc1)C(=O)C2
InChIInChI=1S/C22H31N7O3/c1-3-31-22-25-20(23)17-13-19(30)29(21(17)26-22)15-16-5-6-18(24-14-16)32-12-4-7-28-10-8-27(2)9-11-28/h5-6,14H,3-4,7-13,15H2,1-2H3,(H2,23,25,26)
InChIKeyYRDORZPIZXJEBS-UHFFFAOYSA-N
XLogP0.96
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Dsr-6434
CID 25071151
2-Butylamino-8-hydroxy-9-(6-methoxy-3-pyridylmethyl)adenine
CID 11695850
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(6-(cyclopentyloxy)pyridin-3-yl)piperazine-1-carboxamide
CID 12004396
6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one
CID 25071149
6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 25071150
4-Amino-1,3-dihydro-1-[(6-methyl-3-pyridinyl)methyl]-6-[(tetrahydro-2H-pyran-4-yl)methoxy]-2H-imidazo[4,5-c]-pyridin-2-one
CID 25154304
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(6-ethoxy-5-fluoro-3-pyridinyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57658902
6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 59281148
2-amino-8-isopropyl-6-(6-methoxypyridin-3-yl)-4-methylpteridin-7(8H)-one
CID 42609338
2-(6-methoxypyridin-3-yl)-6-(2-morpholinoethylamino)-8-(2-propoxyethyl)pteridin-7(8H)-one
CID 45270704
2-amino-8-isopropyl-6-(2-methoxypyridin-4-yl)-4-methylpteridin-7(8H)-one
CID 52941545
2-amino-8-isopropyl-4-methoxy-6-(6-methoxypyridin-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 52945133

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58129985) is 4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCOc1nc(N)c2c(n1)N(Cc1ccc(OCCCN3CCN(C)CC3)nc1)C(=O)C2.
What is the InChIKey of 4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YRDORZPIZXJEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O3/c1-3-31-22-25-20(23)17-13-19(30)29(21(17)26-22)15-16-5-6-18(24-14-16)32-12-4-7-28-10-8-27(2)9-11-28/h5-6,14H,3-4,7-13,15H2,1-2H3,(H2,23,25,26).
What are the key properties of 4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 441.54 g/mol, XLogP of 0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-ethoxy-7-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58129985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).