ethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol

C35H43F3N6O2 — CID 176661096

IUPACethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
SMILESCC.CCc1c(F)ccc2cc(O)cc(-c3nc(CC)c4c(N5CCNC(F)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C33H37F3N6O2.C2H6/c1-3-21-23(34)8-7-19-15-20(43)16-22(26(19)21)29-28(36)30-27(24(4-2)38-29)31(41-14-11-37-25(35)17-41)40-32(39-30)44-18-33-9-5-12-42(33)13-6-10-33;1-2/h7-8,15-16,25,37,43H,3-6,9-14,17-18H2,1-2H3;1-2H3
InChIKeyYNVRANRCXQZHLZ-UHFFFAOYSA-N
MW636.76 g/mol
LogP6.69
Rot. Bonds7

About ethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol

ethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol (PubChem CID 176661096) has the molecular formula C35H43F3N6O2 and a molecular weight of 636.76 g/mol. Its IUPAC name is ethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Nameethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
PubChem CID176661096
Molecular FormulaC35H43F3N6O2
Molecular Weight636.76 g/mol
Exact Mass636.34
IUPAC Nameethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
SMILESCC.CCc1c(F)ccc2cc(O)cc(-c3nc(CC)c4c(N5CCNC(F)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C33H37F3N6O2.C2H6/c1-3-21-23(34)8-7-19-15-20(43)16-22(26(19)21)29-28(36)30-27(24(4-2)38-29)31(41-14-11-37-25(35)17-41)40-32(39-30)44-18-33-9-5-12-42(33)13-6-10-33;1-2/h7-8,15-16,25,37,43H,3-6,9-14,17-18H2,1-2H3;1-2H3
InChIKeyYNVRANRCXQZHLZ-UHFFFAOYSA-N
XLogP6.69
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol with MolForge

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Related Compounds

4-[4-(3,5-difluoropiperazin-1-yl)-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 176660957
5-cyclopropyloxy-4-[5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
CID 169255838
5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170726608
4-[4-[3-(difluoromethoxymethyl)piperazin-1-yl]-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;ethane
CID 169184112
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 171099553
4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[5,4-c]pyridazin-3-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167241401
5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184959
4-[4-(3,5-dimethylpiperidin-1-yl)-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 164534749
5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol;fluoromethane
CID 170726576
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carbaldehyde
CID 167120206
4-[4-[3-(aminosulfanylmethyl)piperidin-1-yl]-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 167120087
(3S)-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]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 171099682

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?
The IUPAC name of ethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol (CID 176661096) is ethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol.
What is the SMILES notation for ethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?
The canonical SMILES for ethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol is CC.CCc1c(F)ccc2cc(O)cc(-c3nc(CC)c4c(N5CCNC(F)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.
What is the InChIKey of ethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?
The InChIKey is YNVRANRCXQZHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N6O2.C2H6/c1-3-21-23(34)8-7-19-15-20(43)16-22(26(19)21)29-28(36)30-27(24(4-2)38-29)31(41-14-11-37-25(35)17-41)40-32(39-30)44-18-33-9-5-12-42(33)13-6-10-33;1-2/h7-8,15-16,25,37,43H,3-6,9-14,17-18H2,1-2H3;1-2H3.
What are the key properties of ethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol?
ethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol has a molecular weight of 636.76 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-4-[5-ethyl-8-fluoro-4-(3-fluoropiperazin-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176661096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).