1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C21H27ClFN7O2 — CID 156843773

IUPAC1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(/N=C(/CN1Cc2nc(OC)nc(N3CCN(C(=O)C(=C)F)CC3)c2C1)C(=C)Cl)NC
InChIInChI=1S/C21H27ClFN7O2/c1-13(22)17(25-15(3)24-4)11-28-10-16-18(12-28)26-21(32-5)27-19(16)29-6-8-30(9-7-29)20(31)14(2)23/h24H,1-3,6-12H2,4-5H3/b25-17-
InChIKeyUEIQTJCPMPKYFM-UQQQWYQISA-N
MW463.95 g/mol
LogP1.82
Rot. Bonds8

About 1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 156843773) has the molecular formula C21H27ClFN7O2 and a molecular weight of 463.95 g/mol. Its IUPAC name is 1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID156843773
Molecular FormulaC21H27ClFN7O2
Molecular Weight463.95 g/mol
Exact Mass463.19
IUPAC Name1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(/N=C(/CN1Cc2nc(OC)nc(N3CCN(C(=O)C(=C)F)CC3)c2C1)C(=C)Cl)NC
InChIInChI=1S/C21H27ClFN7O2/c1-13(22)17(25-15(3)24-4)11-28-10-16-18(12-28)26-21(32-5)27-19(16)29-6-8-30(9-7-29)20(31)14(2)23/h24H,1-3,6-12H2,4-5H3/b25-17-
InChIKeyUEIQTJCPMPKYFM-UQQQWYQISA-N
XLogP1.82
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one with MolForge

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Related Compounds

1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 156843298
1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone
CID 156843438
1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 156843632
2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 158803429
N-[2-[(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-methylamino]ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 164111631
2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 156843274
2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 156843310
Tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 156843669
1-[2-Amino-4-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
CID 68573027
1-[4-(4-Amino-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)piperazin-1-yl]ethanone
CID 68723659
6-acetyl-4-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine bis acetic acid salt
CID 86647787
1-(2-chloro-4-morpholino-5H-pyrrolo[3,4-d]pyrimidin-6(7H)-yl)ethanone
CID 86663167

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 156843773) is 1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(/N=C(/CN1Cc2nc(OC)nc(N3CCN(C(=O)C(=C)F)CC3)c2C1)C(=C)Cl)NC.
What is the InChIKey of 1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is UEIQTJCPMPKYFM-UQQQWYQISA-N. The full InChI is InChI=1S/C21H27ClFN7O2/c1-13(22)17(25-15(3)24-4)11-28-10-16-18(12-28)26-21(32-5)27-19(16)29-6-8-30(9-7-29)20(31)14(2)23/h24H,1-3,6-12H2,4-5H3/b25-17-.
What are the key properties of 1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 463.95 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 156843773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).