4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol

C30H34N6O3S — CID 170102405

IUPAC4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol
SMILESCc1cccc2cc(O)cc(Oc3nc4c(N5CC6CC[C@@H](C5)N6)nc(OCC56CCCN5CCC6)nc4s3)c12
InChIInChI=1S/C30H34N6O3S/c1-18-5-2-6-19-13-22(37)14-23(24(18)19)39-29-32-25-26(35-15-20-7-8-21(16-35)31-20)33-28(34-27(25)40-29)38-17-30-9-3-11-36(30)12-4-10-30/h2,5-6,13-14,20-21,31,37H,3-4,7-12,15-17H2,1H3/t20-,21?/m0/s1
InChIKeyVZCQRFQFBKMFLK-BGERDNNASA-N
MW558.71 g/mol
LogP4.99
Rot. Bonds6

About 4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol

4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol (PubChem CID 170102405) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is 4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol.

Molecular Properties

Compound Name4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol
PubChem CID170102405
Molecular FormulaC30H34N6O3S
Molecular Weight558.71 g/mol
Exact Mass558.24
IUPAC Name4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol
SMILESCc1cccc2cc(O)cc(Oc3nc4c(N5CC6CC[C@@H](C5)N6)nc(OCC56CCCN5CCC6)nc4s3)c12
InChIInChI=1S/C30H34N6O3S/c1-18-5-2-6-19-13-22(37)14-23(24(18)19)39-29-32-25-26(35-15-20-7-8-21(16-35)31-20)33-28(34-27(25)40-29)38-17-30-9-3-11-36(30)12-4-10-30/h2,5-6,13-14,20-21,31,37H,3-4,7-12,15-17H2,1H3/t20-,21?/m0/s1
InChIKeyVZCQRFQFBKMFLK-BGERDNNASA-N
XLogP4.99
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol with MolForge

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Related Compounds

4-[[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol
CID 169132039
6-chloro-4-[[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-ethynylnaphthalen-2-ol
CID 169132094
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 165407171
2-(7-chloro-8-ethynylnaphthalen-1-yl)oxy-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidine
CID 175939318
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
4-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 167301124
4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 167301035
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol
CID 162766139
7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyrimidin-6-one
CID 170362425
4-[2-[[(3aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 167301067
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol?
The IUPAC name of 4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol (CID 170102405) is 4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol.
What is the SMILES notation for 4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol?
The canonical SMILES for 4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol is Cc1cccc2cc(O)cc(Oc3nc4c(N5CC6CC[C@@H](C5)N6)nc(OCC56CCCN5CCC6)nc4s3)c12.
What is the InChIKey of 4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol?
The InChIKey is VZCQRFQFBKMFLK-BGERDNNASA-N. The full InChI is InChI=1S/C30H34N6O3S/c1-18-5-2-6-19-13-22(37)14-23(24(18)19)39-29-32-25-26(35-15-20-7-8-21(16-35)31-20)33-28(34-27(25)40-29)38-17-30-9-3-11-36(30)12-4-10-30/h2,5-6,13-14,20-21,31,37H,3-4,7-12,15-17H2,1H3/t20-,21?/m0/s1.
What are the key properties of 4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol?
4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol has a molecular weight of 558.71 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]oxy]-5-methylnaphthalen-2-ol is sourced from PubChem (CID 170102405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).