1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H38F3N5O4 — CID 171785993

IUPAC1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC(O)(CO)CC5)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1
InChIInChI=1S/C26H26F2N4O4.C7H12FN/c1-3-16-19(27)5-4-14-10-15(34)11-17(20(14)16)22-21(28)23-18(12-29-22)24(31-25(30-23)36-2)32-8-6-26(35,13-33)7-9-32;8-6-4-7-2-1-3-9(7)5-6/h4-5,10-12,33-35H,3,6-9,13H2,1-2H3;6-7H,1-5H2
InChIKeyLVKGHXFYLJJRHW-UHFFFAOYSA-N
MW625.69 g/mol
LogP4.92
Rot. Bonds5

About 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 171785993) has the molecular formula C33H38F3N5O4 and a molecular weight of 625.69 g/mol. Its IUPAC name is 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID171785993
Molecular FormulaC33H38F3N5O4
Molecular Weight625.69 g/mol
Exact Mass625.29
IUPAC Name1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC(O)(CO)CC5)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1
InChIInChI=1S/C26H26F2N4O4.C7H12FN/c1-3-16-19(27)5-4-14-10-15(34)11-17(20(14)16)22-21(28)23-18(12-29-22)24(31-25(30-23)36-2)32-8-6-26(35,13-33)7-9-32;8-6-4-7-2-1-3-9(7)5-6/h4-5,10-12,33-35H,3,6-9,13H2,1-2H3;6-7H,1-5H2
InChIKeyLVKGHXFYLJJRHW-UHFFFAOYSA-N
XLogP4.92
TPSA115.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.69
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Related Compounds

5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171785922
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167120127
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4,4-difluoropiperidin-3-ol
CID 167119894
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol
CID 167120011
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
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-[4-(methoxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidine-3-carbonitrile;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine)
CID 170956658
7-[4-(5-aminosulfanyl-1,3-oxazinan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-1H-cyclopropa[a]naphthalen-5-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 167468415
[(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171064220
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957034
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-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171064190
4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176951148

Frequently Asked Questions

What is the IUPAC name of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 171785993) is 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC(O)(CO)CC5)nc(OC)nc4c3F)c12.FC1CC2CCCN2C1.
What is the InChIKey of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is LVKGHXFYLJJRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O4.C7H12FN/c1-3-16-19(27)5-4-14-10-15(34)11-17(20(14)16)22-21(28)23-18(12-29-22)24(31-25(30-23)36-2)32-8-6-26(35,13-33)7-9-32;8-6-4-7-2-1-3-9(7)5-6/h4-5,10-12,33-35H,3,6-9,13H2,1-2H3;6-7H,1-5H2.
What are the key properties of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 625.69 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 171785993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).