4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol

C35H42F2N6O2 — CID 169305517

IUPAC4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol
SMILESCCc1cccc2cc(O)cc(-c3ncc4c(N(C)CC5(N(C)C)CCC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H42F2N6O2/c1-5-22-9-6-10-23-15-25(44)16-26(28(22)23)30-29(37)31-27(18-38-30)32(42(4)20-34(41(2)3)11-7-12-34)40-33(39-31)45-21-35-13-8-14-43(35)19-24(36)17-35/h6,9-10,15-16,18,24,44H,5,7-8,11-14,17,19-21H2,1-4H3/t24-,35+/m1/s1
InChIKeyJSBNTDOGTYBWBS-COOREUGTSA-N
MW616.76 g/mol
LogP6.13
Rot. Bonds9

About 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol

4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol (PubChem CID 169305517) has the molecular formula C35H42F2N6O2 and a molecular weight of 616.76 g/mol. Its IUPAC name is 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol
PubChem CID169305517
Molecular FormulaC35H42F2N6O2
Molecular Weight616.76 g/mol
Exact Mass616.33
IUPAC Name4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol
SMILESCCc1cccc2cc(O)cc(-c3ncc4c(N(C)CC5(N(C)C)CCC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H42F2N6O2/c1-5-22-9-6-10-23-15-25(44)16-26(28(22)23)30-29(37)31-27(18-38-30)32(42(4)20-34(41(2)3)11-7-12-34)40-33(39-31)45-21-35-13-8-14-43(35)19-24(36)17-35/h6,9-10,15-16,18,24,44H,5,7-8,11-14,17,19-21H2,1-4H3/t24-,35+/m1/s1
InChIKeyJSBNTDOGTYBWBS-COOREUGTSA-N
XLogP6.13
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol with MolForge

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Related Compounds

4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-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-ethynylnaphthalen-2-ol
CID 169305583
5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine
CID 170967405
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(5-ethylisoquinolin-4-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167566101
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172508197
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
2,2,2-trifluoro-1-[5-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-propylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-azatricyclo[5.1.1.11,3]decan-2-yl]ethanone
CID 170583570
4-[4-(dimethylamino)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167120385
(1R,5S,6R,7S)-3-[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]-3-azabicyclo[3.2.1]octane-6,7-diol
CID 175977223
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxo-1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167468351
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164535490
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
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172508162

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol?
The IUPAC name of 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol (CID 169305517) is 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol.
What is the SMILES notation for 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol?
The canonical SMILES for 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol is CCc1cccc2cc(O)cc(-c3ncc4c(N(C)CC5(N(C)C)CCC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol?
The InChIKey is JSBNTDOGTYBWBS-COOREUGTSA-N. The full InChI is InChI=1S/C35H42F2N6O2/c1-5-22-9-6-10-23-15-25(44)16-26(28(22)23)30-29(37)31-27(18-38-30)32(42(4)20-34(41(2)3)11-7-12-34)40-33(39-31)45-21-35-13-8-14-43(35)19-24(36)17-35/h6,9-10,15-16,18,24,44H,5,7-8,11-14,17,19-21H2,1-4H3/t24-,35+/m1/s1.
What are the key properties of 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol?
4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol has a molecular weight of 616.76 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-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-ethylnaphthalen-2-ol is sourced from PubChem (CID 169305517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).