3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one

C20H24N6O3 — CID 52953333

IUPAC3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(CN4CCOC4=O)[nH]c3nc2=O)cc1
InChIInChI=1S/C20H24N6O3/c21-6-1-7-22-11-14-2-4-17(5-3-14)26-12-15-10-16(23-18(15)24-19(26)27)13-25-8-9-29-20(25)28/h2-5,10,12,22H,1,6-9,11,13,21H2,(H,23,24,27)
InChIKeyKMNCOVMKXPKVOD-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.10
Rot. Bonds8

About 3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one

3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 52953333) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID52953333
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(CN4CCOC4=O)[nH]c3nc2=O)cc1
InChIInChI=1S/C20H24N6O3/c21-6-1-7-22-11-14-2-4-17(5-3-14)26-12-15-10-16(23-18(15)24-19(26)27)13-25-8-9-29-20(25)28/h2-5,10,12,22H,1,6-9,11,13,21H2,(H,23,24,27)
InChIKeyKMNCOVMKXPKVOD-UHFFFAOYSA-N
XLogP1.10
TPSA118.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24992707
N-[[(5S)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24993032
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 52953372
4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 54144263
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenyl]-1,3-oxazolidin-2-one
CID 67539554
N-[[3-[3-fluoro-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69117628
2-[(2S)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine
CID 70646177
2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine
CID 70653681
2-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine
CID 70653765
N-[[3-[4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 74381892
2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine
CID 90210278
2-[(2R)-2-fluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 90212377

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one (CID 52953333) is 3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one is NCCCNCc1ccc(-n2cc3cc(CN4CCOC4=O)[nH]c3nc2=O)cc1.
What is the InChIKey of 3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is KMNCOVMKXPKVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c21-6-1-7-22-11-14-2-4-17(5-3-14)26-12-15-10-16(23-18(15)24-19(26)27)13-25-8-9-29-20(25)28/h2-5,10,12,22H,1,6-9,11,13,21H2,(H,23,24,27).
What are the key properties of 3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one?
3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 396.45 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 52953333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).