(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C38H35F3N8O2 — CID 170618909

IUPAC(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC#Cc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6cccnn6)CC5)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1
InChIInChI=1S/C31H23F2N7O2.C7H12FN/c1-3-19-7-4-8-20-9-5-11-22(25(19)20)27-26(33)28-23(18-34-27)29(37-31(36-28)42-2)39-13-15-40(16-14-39)30(41)24(32)17-21-10-6-12-35-38-21;8-6-4-7-2-1-3-9(7)5-6/h1,4-12,17-18H,13-16H2,2H3;6-7H,1-5H2/b24-17-;
InChIKeyJRGVAFHLQBZTSL-IJVOEZGUSA-N
MW692.75 g/mol
LogP5.62
Rot. Bonds5

About (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170618909) has the molecular formula C38H35F3N8O2 and a molecular weight of 692.75 g/mol. Its IUPAC name is (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID170618909
Molecular FormulaC38H35F3N8O2
Molecular Weight692.75 g/mol
Exact Mass692.28
IUPAC Name(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC#Cc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6cccnn6)CC5)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1
InChIInChI=1S/C31H23F2N7O2.C7H12FN/c1-3-19-7-4-8-20-9-5-11-22(25(19)20)27-26(33)28-23(18-34-27)29(37-31(36-28)42-2)39-13-15-40(16-14-39)30(41)24(32)17-21-10-6-12-35-38-21;8-6-4-7-2-1-3-9(7)5-6/h1,4-12,17-18H,13-16H2,2H3;6-7H,1-5H2/b24-17-;
InChIKeyJRGVAFHLQBZTSL-IJVOEZGUSA-N
XLogP5.62
TPSA100.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.75
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Related Compounds

(Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170618933
(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170619092
(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
(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
CID 170449110
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
(Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170619099
(Z)-1-[1-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
CID 170449452
(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
CID 170619073
(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyrimidin-4-ylprop-2-en-1-one
CID 177060927
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
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-7-[8-(methoxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 156645869

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170618909) is (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#Cc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6cccnn6)CC5)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1.
What is the InChIKey of (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is JRGVAFHLQBZTSL-IJVOEZGUSA-N. The full InChI is InChI=1S/C31H23F2N7O2.C7H12FN/c1-3-19-7-4-8-20-9-5-11-22(25(19)20)27-26(33)28-23(18-34-27)29(37-31(36-28)42-2)39-13-15-40(16-14-39)30(41)24(32)17-21-10-6-12-35-38-21;8-6-4-7-2-1-3-9(7)5-6/h1,4-12,17-18H,13-16H2,2H3;6-7H,1-5H2/b24-17-;.
What are the key properties of (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
(Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 692.75 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170618909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).