(E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one

C37H42F3N9O3 — CID 170704107

IUPAC(E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
SMILESCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3nc(N)cc4cccc(F)c34)ncc12)[C@@H]1CCN(C(=O)/C=C/CN2CCOCC2)C1
InChIInChI=1S/C37H42F3N9O3/c1-46(25-8-12-48(21-25)29(50)7-3-10-47-13-15-51-16-14-47)35-26-19-42-34(33-30-23(17-28(41)43-33)5-2-6-27(30)39)31(40)32(26)44-36(45-35)52-22-37-9-4-11-49(37)20-24(38)18-37/h2-3,5-7,17,19,24-25H,4,8-16,18,20-22H2,1H3,(H2,41,43)/b7-3+/t24-,25-,37+/m1/s1
InChIKeyXZWJARGXKMHZSG-WQSFOOPISA-N
MW717.80 g/mol
LogP3.98
Rot. Bonds9

About (E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one

(E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one (PubChem CID 170704107) has the molecular formula C37H42F3N9O3 and a molecular weight of 717.80 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
PubChem CID170704107
Molecular FormulaC37H42F3N9O3
Molecular Weight717.80 g/mol
Exact Mass717.34
IUPAC Name(E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
SMILESCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3nc(N)cc4cccc(F)c34)ncc12)[C@@H]1CCN(C(=O)/C=C/CN2CCOCC2)C1
InChIInChI=1S/C37H42F3N9O3/c1-46(25-8-12-48(21-25)29(50)7-3-10-47-13-15-51-16-14-47)35-26-19-42-34(33-30-23(17-28(41)43-33)5-2-6-27(30)39)31(40)32(26)44-36(45-35)52-22-37-9-4-11-49(37)20-24(38)18-37/h2-3,5-7,17,19,24-25H,4,8-16,18,20-22H2,1H3,(H2,41,43)/b7-3+/t24-,25-,37+/m1/s1
InChIKeyXZWJARGXKMHZSG-WQSFOOPISA-N
XLogP3.98
TPSA126.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.80
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one (CID 170704107) is (E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one is CN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3nc(N)cc4cccc(F)c34)ncc12)[C@@H]1CCN(C(=O)/C=C/CN2CCOCC2)C1.
What is the InChIKey of (E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
The InChIKey is XZWJARGXKMHZSG-WQSFOOPISA-N. The full InChI is InChI=1S/C37H42F3N9O3/c1-46(25-8-12-48(21-25)29(50)7-3-10-47-13-15-51-16-14-47)35-26-19-42-34(33-30-23(17-28(41)43-33)5-2-6-27(30)39)31(40)32(26)44-36(45-35)52-22-37-9-4-11-49(37)20-24(38)18-37/h2-3,5-7,17,19,24-25H,4,8-16,18,20-22H2,1H3,(H2,41,43)/b7-3+/t24-,25-,37+/m1/s1.
What are the key properties of (E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
(E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one has a molecular weight of 717.80 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-[[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 170704107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).