4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol

C31H30F4N6O2 — CID 156124898

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol
SMILESC1C[C@]2(C[C@H](CN2C1)F)COC3=NC4=C(C(=NC=C4C(=N3)N5CC6CCC(C5)N6)C7=C8C(=CC(=C7)O)C=CC(=C8F)F)F
InChIInChI=1S/C31H30F4N6O2/c32-17-10-31(6-1-7-41(31)12-17)15-43-30-38-28-22(29(39-30)40-13-18-3-4-19(14-40)37-18)11-36-27(26(28)35)21-9-20(42)8-16-2-5-23(33)25(34)24(16)21/h2,5,8-9,11,17-19,37,42H,1,3-4,6-7,10,12-15H2/t17-,18?,19?,31+/m1/s1
InChIKeyDPNHZGPOIOCMPM-XWRDYELXSA-N
MW594.60 g/mol
LogP5.00
Rot. Bonds5

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol (PubChem CID 156124898) has the molecular formula C31H30F4N6O2 and a molecular weight of 594.60 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol
PubChem CID156124898
Molecular FormulaC31H30F4N6O2
Molecular Weight594.60 g/mol
Exact Mass594.24
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol
SMILESC1C[C@]2(C[C@H](CN2C1)F)COC3=NC4=C(C(=NC=C4C(=N3)N5CC6CCC(C5)N6)C7=C8C(=CC(=C7)O)C=CC(=C8F)F)F
InChIInChI=1S/C31H30F4N6O2/c32-17-10-31(6-1-7-41(31)12-17)15-43-30-38-28-22(29(39-30)40-13-18-3-4-19(14-40)37-18)11-36-27(26(28)35)21-9-20(42)8-16-2-5-23(33)25(34)24(16)21/h2,5,8-9,11,17-19,37,42H,1,3-4,6-7,10,12-15H2/t17-,18?,19?,31+/m1/s1
InChIKeyDPNHZGPOIOCMPM-XWRDYELXSA-N
XLogP5.00
TPSA86.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity1010

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol 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 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol?
The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol (CID 156124898) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol is C1C[C@]2(C[C@H](CN2C1)F)COC3=NC4=C(C(=NC=C4C(=N3)N5CC6CCC(C5)N6)C7=C8C(=CC(=C7)O)C=CC(=C8F)F)F.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol?
The InChIKey is DPNHZGPOIOCMPM-XWRDYELXSA-N. The full InChI is InChI=1S/C31H30F4N6O2/c32-17-10-31(6-1-7-41(31)12-17)15-43-30-38-28-22(29(39-30)40-13-18-3-4-19(14-40)37-18)11-36-27(26(28)35)21-9-20(42)8-16-2-5-23(33)25(34)24(16)21/h2,5,8-9,11,17-19,37,42H,1,3-4,6-7,10,12-15H2/t17-,18?,19?,31+/m1/s1.
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol?
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol has a molecular weight of 594.60 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-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]-5,6-difluoronaphthalen-2-ol is sourced from PubChem (CID 156124898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).