[1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide

C33H39FN6O3S — CID 164534338

IUPAC[1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide
SMILESCCc1cccc2cccc(-c3ncc4c(N5CCCC(CS(N)(=O)=O)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C33H39FN6O3S/c1-2-23-9-3-10-24-11-4-12-25(27(23)24)29-28(34)30-26(18-36-29)31(39-15-5-8-22(19-39)20-44(35,41)42)38-32(37-30)43-21-33-13-6-16-40(33)17-7-14-33/h3-4,9-12,18,22H,2,5-8,13-17,19-21H2,1H3,(H2,35,41,42)
InChIKeyIFTNLSMCEDQHFN-UHFFFAOYSA-N
MW618.78 g/mol
LogP5.06
Rot. Bonds8

About [1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide

[1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide (PubChem CID 164534338) has the molecular formula C33H39FN6O3S and a molecular weight of 618.78 g/mol. Its IUPAC name is [1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide
PubChem CID164534338
Molecular FormulaC33H39FN6O3S
Molecular Weight618.78 g/mol
Exact Mass618.28
IUPAC Name[1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide
SMILESCCc1cccc2cccc(-c3ncc4c(N5CCCC(CS(N)(=O)=O)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C33H39FN6O3S/c1-2-23-9-3-10-24-11-4-12-25(27(23)24)29-28(34)30-26(18-36-29)31(39-15-5-8-22(19-39)20-44(35,41)42)38-32(37-30)43-21-33-13-6-16-40(33)17-7-14-33/h3-4,9-12,18,22H,2,5-8,13-17,19-21H2,1H3,(H2,35,41,42)
InChIKeyIFTNLSMCEDQHFN-UHFFFAOYSA-N
XLogP5.06
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide with MolForge

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Related Compounds

8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(sulfamoylamino)piperidin-1-yl]pyrido[4,3-d]pyrimidine
CID 175469840
[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol
CID 170050155
2-[8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]acetamide
CID 164521721
2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[8-(2-hydroxyethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]acetic acid
CID 171613366
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-cyclopropylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 167576687
(3R,5S)-1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol
CID 164534587
tert-butyl 3-[7-(8-ethylnaphthalen-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]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169041409
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 164521268
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethenyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156645561
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
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
[8-[4-(2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]methanol
CID 175977438

Frequently Asked Questions

What is the IUPAC name of [1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of [1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide (CID 164534338) is [1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide is CCc1cccc2cccc(-c3ncc4c(N5CCCC(CS(N)(=O)=O)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.
What is the InChIKey of [1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide?
The InChIKey is IFTNLSMCEDQHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O3S/c1-2-23-9-3-10-24-11-4-12-25(27(23)24)29-28(34)30-26(18-36-29)31(39-15-5-8-22(19-39)20-44(35,41)42)38-32(37-30)43-21-33-13-6-16-40(33)17-7-14-33/h3-4,9-12,18,22H,2,5-8,13-17,19-21H2,1H3,(H2,35,41,42).
What are the key properties of [1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide?
[1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide has a molecular weight of 618.78 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 164534338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).