4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol

C31H33FN6O2S — CID 167241109

IUPAC4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol
SMILESCSc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C[C@@H]5CN6)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C31H33FN6O2S/c1-41-24-6-2-5-18-11-21(39)13-22(25(18)24)27-26(32)28-23(15-34-27)29(38-16-19-12-20(38)14-33-19)36-30(35-28)40-17-31-7-3-9-37(31)10-4-8-31/h2,5-6,11,13,15,19-20,33,39H,3-4,7-10,12,14,16-17H2,1H3/t19-,20-/m1/s1
InChIKeySYNKLNXXBVKMMW-WOJBJXKFSA-N
MW572.71 g/mol
LogP4.97
Rot. Bonds6

About 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol

4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol (PubChem CID 167241109) has the molecular formula C31H33FN6O2S and a molecular weight of 572.71 g/mol. Its IUPAC name is 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol
PubChem CID167241109
Molecular FormulaC31H33FN6O2S
Molecular Weight572.71 g/mol
Exact Mass572.24
IUPAC Name4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol
SMILESCSc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C[C@@H]5CN6)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C31H33FN6O2S/c1-41-24-6-2-5-18-11-21(39)13-22(25(18)24)27-26(32)28-23(15-34-27)29(38-16-19-12-20(38)14-33-19)36-30(35-28)40-17-31-7-3-9-37(31)10-4-8-31/h2,5-6,11,13,15,19-20,33,39H,3-4,7-10,12,14,16-17H2,1H3/t19-,20-/m1/s1
InChIKeySYNKLNXXBVKMMW-WOJBJXKFSA-N
XLogP4.97
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol with MolForge

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Related Compounds

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
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-[(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]-5-ethynylnaphthalen-2-ol
CID 163322337
9-[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]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol
CID 171477290
4-[4-(3-azabicyclo[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-2-ol
CID 166139916
5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 163609058
4-[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 177373450
5-chloro-4-[4-(4-ethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170362351
4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 167240889
5-ethynyl-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(6-methylidene-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164922716
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 167610470
tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645553

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol?
The IUPAC name of 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol (CID 167241109) is 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol.
What is the SMILES notation for 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol?
The canonical SMILES for 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol is CSc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6C[C@@H]5CN6)nc(OCC56CCCN5CCC6)nc4c3F)c12.
What is the InChIKey of 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol?
The InChIKey is SYNKLNXXBVKMMW-WOJBJXKFSA-N. The full InChI is InChI=1S/C31H33FN6O2S/c1-41-24-6-2-5-18-11-21(39)13-22(25(18)24)27-26(32)28-23(15-34-27)29(38-16-19-12-20(38)14-33-19)36-30(35-28)40-17-31-7-3-9-37(31)10-4-8-31/h2,5-6,11,13,15,19-20,33,39H,3-4,7-10,12,14,16-17H2,1H3/t19-,20-/m1/s1.
What are the key properties of 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol?
4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol has a molecular weight of 572.71 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-methylsulfanylnaphthalen-2-ol is sourced from PubChem (CID 167241109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).