4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C32H34FN7O2 — CID 164521615

IUPAC4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCC(C)Cn1ccnc1CCOc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C32H34FN7O2/c1-19(2)16-39-11-10-34-27(39)9-12-42-32-37-30-26(31(38-32)40-17-21-7-8-22(18-40)36-21)15-35-29(28(30)33)25-14-23(41)13-20-5-3-4-6-24(20)25/h3-6,10-11,13-15,19,21-22,36,41H,7-9,12,16-18H2,1-2H3/t21-,22+
InChIKeyVDKYAUHHEKSVCG-SZPZYZBQSA-N
MW567.67 g/mol
LogP5.10
Rot. Bonds8

About 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 164521615) has the molecular formula C32H34FN7O2 and a molecular weight of 567.67 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID164521615
Molecular FormulaC32H34FN7O2
Molecular Weight567.67 g/mol
Exact Mass567.28
IUPAC Name4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCC(C)Cn1ccnc1CCOc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C32H34FN7O2/c1-19(2)16-39-11-10-34-27(39)9-12-42-32-37-30-26(31(38-32)40-17-21-7-8-22(18-40)36-21)15-35-29(28(30)33)25-14-23(41)13-20-5-3-4-6-24(20)25/h3-6,10-11,13-15,19,21-22,36,41H,7-9,12,16-18H2,1-2H3/t21-,22+
InChIKeyVDKYAUHHEKSVCG-SZPZYZBQSA-N
XLogP5.10
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 164521615) is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CC(C)Cn1ccnc1CCOc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1.
What is the InChIKey of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is VDKYAUHHEKSVCG-SZPZYZBQSA-N. The full InChI is InChI=1S/C32H34FN7O2/c1-19(2)16-39-11-10-34-27(39)9-12-42-32-37-30-26(31(38-32)40-17-21-7-8-22(18-40)36-21)15-35-29(28(30)33)25-14-23(41)13-20-5-3-4-6-24(20)25/h3-6,10-11,13-15,19,21-22,36,41H,7-9,12,16-18H2,1-2H3/t21-,22+.
What are the key properties of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 567.67 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-[1-(2-methylpropyl)imidazol-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 164521615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).