acetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C38H45F3N10O3 — CID 169127896

IUPACacetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCC#N.COc1nc(N2CCN(C(=O)/C=C/CN3CCOCC3)CC2)c2cnc(-c3nc(N)cc4cccc(F)c34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C29H30F2N8O3.C7H12FN.C2H3N/c1-41-29-35-25-19(17-33-27(24(25)31)26-23-18(16-21(32)34-26)4-2-5-20(23)30)28(36-29)39-10-8-38(9-11-39)22(40)6-3-7-37-12-14-42-15-13-37;8-6-4-7-2-1-3-9(7)5-6;1-2-3/h2-6,16-17H,7-15H2,1H3,(H2,32,34);6-7H,1-5H2;1H3/b6-3+;;
InChIKeyWKPCXBNZNHBJFC-RRHCXGJISA-N
MW746.84 g/mol
LogP4.37
Rot. Bonds6

About acetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

acetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 169127896) has the molecular formula C38H45F3N10O3 and a molecular weight of 746.84 g/mol. Its IUPAC name is acetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Nameacetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID169127896
Molecular FormulaC38H45F3N10O3
Molecular Weight746.84 g/mol
Exact Mass746.36
IUPAC Nameacetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCC#N.COc1nc(N2CCN(C(=O)/C=C/CN3CCOCC3)CC2)c2cnc(-c3nc(N)cc4cccc(F)c34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C29H30F2N8O3.C7H12FN.C2H3N/c1-41-29-35-25-19(17-33-27(24(25)31)26-23-18(16-21(32)34-26)4-2-5-20(23)30)28(36-29)39-10-8-38(9-11-39)22(40)6-3-7-37-12-14-42-15-13-37;8-6-4-7-2-1-3-9(7)5-6;1-2-3/h2-6,16-17H,7-15H2,1H3,(H2,32,34);6-7H,1-5H2;1H3/b6-3+;;
InChIKeyWKPCXBNZNHBJFC-RRHCXGJISA-N
XLogP4.37
TPSA149.86 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.84
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze acetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Related Compounds

acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169128056
acetonitrile;(E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169127856
(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 172576961
(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 169127904
acetonitrile;(Z)-3-(azetidin-2-yl)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172577087
acetonitrile;7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172577123
(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
CID 169127681
(Z)-1-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170619112
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine
CID 166535586
(E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
CID 169127857
(E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171828479
2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-morpholin-4-ylbut-2-enoyl]piperazin-2-yl]acetonitrile
CID 176509882

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of acetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 169127896) is acetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for acetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for acetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC#N.COc1nc(N2CCN(C(=O)/C=C/CN3CCOCC3)CC2)c2cnc(-c3nc(N)cc4cccc(F)c34)c(F)c2n1.FC1CC2CCCN2C1.
What is the InChIKey of acetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is WKPCXBNZNHBJFC-RRHCXGJISA-N. The full InChI is InChI=1S/C29H30F2N8O3.C7H12FN.C2H3N/c1-41-29-35-25-19(17-33-27(24(25)31)26-23-18(16-21(32)34-26)4-2-5-20(23)30)28(36-29)39-10-8-38(9-11-39)22(40)6-3-7-37-12-14-42-15-13-37;8-6-4-7-2-1-3-9(7)5-6;1-2-3/h2-6,16-17H,7-15H2,1H3,(H2,32,34);6-7H,1-5H2;1H3/b6-3+;;.
What are the key properties of acetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
acetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 746.84 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(E)-1-[4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 169127896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).