(2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol

C33H37FN6O3 — CID 168679342

IUPAC(2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol
SMILESCCc1cccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56C[C@H](O)CN5C[C@H](O)C6)nc4c3F)c12
InChIInChI=1S/C33H37FN6O3/c1-2-19-5-3-6-20-7-4-8-25(27(19)20)29-28(34)30-26(13-35-29)31(39-14-21-9-10-22(15-39)36-21)38-32(37-30)43-18-33-11-23(41)16-40(33)17-24(42)12-33/h3-8,13,21-24,36,41-42H,2,9-12,14-18H2,1H3/t21?,22?,23-,24+,33?
InChIKeyPXCNDQILAOPVIV-VZUUTVGPSA-N
MW584.70 g/mol
LogP3.44
Rot. Bonds6

About (2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol

(2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol (PubChem CID 168679342) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is (2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol.

Molecular Properties

Compound Name(2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol
PubChem CID168679342
Molecular FormulaC33H37FN6O3
Molecular Weight584.70 g/mol
Exact Mass584.29
IUPAC Name(2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol
SMILESCCc1cccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56C[C@H](O)CN5C[C@H](O)C6)nc4c3F)c12
InChIInChI=1S/C33H37FN6O3/c1-2-19-5-3-6-20-7-4-8-25(27(19)20)29-28(34)30-26(13-35-29)31(39-14-21-9-10-22(15-39)36-21)38-32(37-30)43-18-33-11-23(41)16-40(33)17-24(42)12-33/h3-8,13,21-24,36,41-42H,2,9-12,14-18H2,1H3/t21?,22?,23-,24+,33?
InChIKeyPXCNDQILAOPVIV-VZUUTVGPSA-N
XLogP3.44
TPSA106.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol?
The IUPAC name of (2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol (CID 168679342) is (2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol.
What is the SMILES notation for (2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol?
The canonical SMILES for (2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol is CCc1cccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56C[C@H](O)CN5C[C@H](O)C6)nc4c3F)c12.
What is the InChIKey of (2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol?
The InChIKey is PXCNDQILAOPVIV-VZUUTVGPSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-2-19-5-3-6-20-7-4-8-25(27(19)20)29-28(34)30-26(13-35-29)31(39-14-21-9-10-22(15-39)36-21)38-32(37-30)43-18-33-11-23(41)16-40(33)17-24(42)12-33/h3-8,13,21-24,36,41-42H,2,9-12,14-18H2,1H3/t21?,22?,23-,24+,33?.
What are the key properties of (2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol?
(2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol has a molecular weight of 584.70 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6-diol is sourced from PubChem (CID 168679342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).