3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane

C29H37FN8O — CID 172608646

IUPAC3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane
SMILESCC.CCCNCc1cc2ncn(-c3cc(-c4ccc(F)cc4N(N)/C(C)=C\N)cc(C4CC4)n3)c(=O)c2[nH]1
InChIInChI=1S/C27H31FN8O.C2H6/c1-3-8-31-14-20-12-23-26(33-20)27(37)35(15-32-23)25-10-18(9-22(34-25)17-4-5-17)21-7-6-19(28)11-24(21)36(30)16(2)13-29;1-2/h6-7,9-13,15,17,31,33H,3-5,8,14,29-30H2,1-2H3;1-2H3/b16-13-;
InChIKeyJGTDNEIFDNNYOY-UNVLYCKESA-N
MW532.67 g/mol
LogP4.82
Rot. Bonds9

About 3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane

3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane (PubChem CID 172608646) has the molecular formula C29H37FN8O and a molecular weight of 532.67 g/mol. Its IUPAC name is 3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane.

Molecular Properties

Compound Name3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane
PubChem CID172608646
Molecular FormulaC29H37FN8O
Molecular Weight532.67 g/mol
Exact Mass532.31
IUPAC Name3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane
SMILESCC.CCCNCc1cc2ncn(-c3cc(-c4ccc(F)cc4N(N)/C(C)=C\N)cc(C4CC4)n3)c(=O)c2[nH]1
InChIInChI=1S/C27H31FN8O.C2H6/c1-3-8-31-14-20-12-23-26(33-20)27(37)35(15-32-23)25-10-18(9-22(34-25)17-4-5-17)21-7-6-19(28)11-24(21)36(30)16(2)13-29;1-2/h6-7,9-13,15,17,31,33H,3-5,8,14,29-30H2,1-2H3;1-2H3/b16-13-;
InChIKeyJGTDNEIFDNNYOY-UNVLYCKESA-N
XLogP4.82
TPSA130.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane with MolForge

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Related Compounds

3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 172608633
4-[2-cyclopropyl-6-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]-4-pyridinyl]-3-(1,4-dimethylpyrazol-3-yl)benzonitrile
CID 172608533
3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 175664538
3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 175664540
2-[2-cyclopropyl-6-[4-cyclopropyl-7-oxo-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide
CID 172581039
2-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-4-cyclopropyl-6-[6-cyclopropyl-4-[4-fluoro-2-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 172608716
6-[6-cyclopropyl-4-[2-(1-ethylimidazol-2-yl)-4-fluorophenyl]-2-pyridinyl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 172608879
2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one
CID 172608695
3-chloro-6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-7-oxo-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridine-4-carbonitrile
CID 172580934
2-(2-cyclopropyl-6-methyl-4-pyridinyl)-5-fluorobenzaldehyde;3-fluoroazetidine
CID 172580927
2-cyclopropyl-4-(5-fluoro-2-methylphenyl)-6-methylpyridine
CID 123665063
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
CID 136961398

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane?
The IUPAC name of 3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane (CID 172608646) is 3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane.
What is the SMILES notation for 3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane?
The canonical SMILES for 3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane is CC.CCCNCc1cc2ncn(-c3cc(-c4ccc(F)cc4N(N)/C(C)=C\N)cc(C4CC4)n3)c(=O)c2[nH]1.
What is the InChIKey of 3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane?
The InChIKey is JGTDNEIFDNNYOY-UNVLYCKESA-N. The full InChI is InChI=1S/C27H31FN8O.C2H6/c1-3-8-31-14-20-12-23-26(33-20)27(37)35(15-32-23)25-10-18(9-22(34-25)17-4-5-17)21-7-6-19(28)11-24(21)36(30)16(2)13-29;1-2/h6-7,9-13,15,17,31,33H,3-5,8,14,29-30H2,1-2H3;1-2H3/b16-13-;.
What are the key properties of 3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane?
3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane has a molecular weight of 532.67 g/mol, XLogP of 4.82, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane is sourced from PubChem (CID 172608646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).