4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C34H36F3N5O2 — CID 171767091

IUPAC4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C6CCCC5CC6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H36F3N5O2/c1-2-24-27(36)10-7-19-13-23(43)14-25(28(19)24)30-29(37)31-26(16-38-30)32(42-21-5-3-6-22(42)9-8-21)40-33(39-31)44-18-34-11-4-12-41(34)17-20(35)15-34/h7,10,13-14,16,20-22,43H,2-6,8-9,11-12,15,17-18H2,1H3/t20-,21?,22?,34+/m1/s1
InChIKeyBLZDMXADIBSFIQ-OHAKLNMTSA-N
MW603.69 g/mol
LogP6.87
Rot. Bonds6

About 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 171767091) has the molecular formula C34H36F3N5O2 and a molecular weight of 603.69 g/mol. Its IUPAC name is 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
PubChem CID171767091
Molecular FormulaC34H36F3N5O2
Molecular Weight603.69 g/mol
Exact Mass603.28
IUPAC Name4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C6CCCC5CC6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H36F3N5O2/c1-2-24-27(36)10-7-19-13-23(43)14-25(28(19)24)30-29(37)31-26(16-38-30)32(42-21-5-3-6-22(42)9-8-21)40-33(39-31)44-18-34-11-4-12-41(34)17-20(35)15-34/h7,10,13-14,16,20-22,43H,2-6,8-9,11-12,15,17-18H2,1H3/t20-,21?,22?,34+/m1/s1
InChIKeyBLZDMXADIBSFIQ-OHAKLNMTSA-N
XLogP6.87
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol with MolForge

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Related Compounds

(1S,5R)-8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-8-azabicyclo[3.2.1]octan-3-ol
CID 171767088
8-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-8-azabicyclo[3.2.1]octan-3-ol
CID 171767074
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 174329662
(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]piperidin-3-ol
CID 167119885
4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172804459
4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172804460
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2R)-2-hydroxy-2-methylcyclopropyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184557
4-[4-(4,4-difluoro-5-methylazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 175977220
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-5,5-difluoroazepan-4-ol
CID 167468783
(3R,6S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-6-methylpiperidin-3-ol
CID 164535066
5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-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]-5-azaspiro[2.5]octan-7-ol
CID 167468663
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 171767063

Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 171767091) is 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C6CCCC5CC6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
The InChIKey is BLZDMXADIBSFIQ-OHAKLNMTSA-N. The full InChI is InChI=1S/C34H36F3N5O2/c1-2-24-27(36)10-7-19-13-23(43)14-25(28(19)24)30-29(37)31-26(16-38-30)32(42-21-5-3-6-22(42)9-8-21)40-33(39-31)44-18-34-11-4-12-41(34)17-20(35)15-34/h7,10,13-14,16,20-22,43H,2-6,8-9,11-12,15,17-18H2,1H3/t20-,21?,22?,34+/m1/s1.
What are the key properties of 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?
4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 603.69 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171767091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).