1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine

C37H38F2N6O2 — CID 172577370

IUPAC1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine
SMILESC#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)C5CCN(C(=O)C=C)C5C)nc(OC)nc4c3F)c12.C=C1CC2CCCN2C1
InChIInChI=1S/C29H25F2N5O2.C8H13N/c1-6-18-21(30)12-11-17-9-8-10-19(24(17)18)26-25(31)27-20(15-32-26)28(34-29(33-27)38-5)35(4)22-13-14-36(16(22)3)23(37)7-2;1-7-5-8-3-2-4-9(8)6-7/h1,7-12,15-16,22H,2,13-14H2,3-5H3;8H,1-6H2
InChIKeyFPHNYDCCPYPMLG-UHFFFAOYSA-N
MW636.75 g/mol
LogP6.14
Rot. Bonds5

About 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine

1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine (PubChem CID 172577370) has the molecular formula C37H38F2N6O2 and a molecular weight of 636.75 g/mol. Its IUPAC name is 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine.

Molecular Properties

Compound Name1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine
PubChem CID172577370
Molecular FormulaC37H38F2N6O2
Molecular Weight636.75 g/mol
Exact Mass636.30
IUPAC Name1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine
SMILESC#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)C5CCN(C(=O)C=C)C5C)nc(OC)nc4c3F)c12.C=C1CC2CCCN2C1
InChIInChI=1S/C29H25F2N5O2.C8H13N/c1-6-18-21(30)12-11-17-9-8-10-19(24(17)18)26-25(31)27-20(15-32-26)28(34-29(33-27)38-5)35(4)22-13-14-36(16(22)3)23(37)7-2;1-7-5-8-3-2-4-9(8)6-7/h1,7-12,15-16,22H,2,13-14H2,3-5H3;8H,1-6H2
InChIKeyFPHNYDCCPYPMLG-UHFFFAOYSA-N
XLogP6.14
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577371
1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577686
1-[(2R,3R)-3-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172577694
tert-butyl (4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172577740
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170594069
1-[(2R,3R)-3-[[7-(7,8-difluoronaphthalen-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]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577382
1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577379
tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
CID 172577286
(Z)-1-[(2R,3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one
CID 177060916
(Z)-1-[(2S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-2-methylpyrrolidin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one
CID 177060933
(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
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;ethane
CID 176937826

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine?
The IUPAC name of 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine (CID 172577370) is 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine.
What is the SMILES notation for 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine?
The canonical SMILES for 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine is C#Cc1c(F)ccc2cccc(-c3ncc4c(N(C)C5CCN(C(=O)C=C)C5C)nc(OC)nc4c3F)c12.C=C1CC2CCCN2C1.
What is the InChIKey of 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine?
The InChIKey is FPHNYDCCPYPMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O2.C8H13N/c1-6-18-21(30)12-11-17-9-8-10-19(24(17)18)26-25(31)27-20(15-32-26)28(34-29(33-27)38-5)35(4)22-13-14-36(16(22)3)23(37)7-2;1-7-5-8-3-2-4-9(8)6-7/h1,7-12,15-16,22H,2,13-14H2,3-5H3;8H,1-6H2.
What are the key properties of 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine?
1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine has a molecular weight of 636.75 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-2-methylpyrrolidin-1-yl]prop-2-en-1-one;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine is sourced from PubChem (CID 172577370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).