7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one

C28H29ClF3N7O3 — CID 167240721

IUPAC7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one
SMILESO=c1c2nc(OCC34CCCN3CCC4)nc(C3=C4CNCC(C3)NC4)c2cnn1-c1cc(O)cc(Cl)c1C(F)(F)F
InChIInChI=1S/C28H29ClF3N7O3/c29-20-8-17(40)9-21(22(20)28(30,31)32)39-25(41)24-19(13-35-39)23(18-7-16-12-33-10-15(18)11-34-16)36-26(37-24)42-14-27-3-1-5-38(27)6-2-4-27/h8-9,13,16,33-34,40H,1-7,10-12,14H2
InChIKeyQLAGADJMPSAVAK-UHFFFAOYSA-N
MW604.03 g/mol
LogP3.28
Rot. Bonds5

About 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one

7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one (PubChem CID 167240721) has the molecular formula C28H29ClF3N7O3 and a molecular weight of 604.03 g/mol. Its IUPAC name is 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one.

Molecular Properties

Compound Name7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one
PubChem CID167240721
Molecular FormulaC28H29ClF3N7O3
Molecular Weight604.03 g/mol
Exact Mass603.20
IUPAC Name7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one
SMILESO=c1c2nc(OCC34CCCN3CCC4)nc(C3=C4CNCC(C3)NC4)c2cnn1-c1cc(O)cc(Cl)c1C(F)(F)F
InChIInChI=1S/C28H29ClF3N7O3/c29-20-8-17(40)9-21(22(20)28(30,31)32)39-25(41)24-19(13-35-39)23(18-7-16-12-33-10-15(18)11-34-16)36-26(37-24)42-14-27-3-1-5-38(27)6-2-4-27/h8-9,13,16,33-34,40H,1-7,10-12,14H2
InChIKeyQLAGADJMPSAVAK-UHFFFAOYSA-N
XLogP3.28
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.03
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one with MolForge

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Related Compounds

7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrimido[4,5-d]pyridazin-8-one
CID 175812890
7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
CID 175812866
7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
CID 175826412
2-(2-cyclopropyl-3-fluoro-5-hydroxyphenyl)-5-(3,9-diazabicyclo[3.3.1]nonan-7-yl)-7-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[3,4-d]pyridazin-1-one
CID 167241863
3-chloro-5-[2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
CID 175812625
3-chloro-5-[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]-4-(trifluoromethyl)phenol
CID 175834253
7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
CID 175812710
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one
CID 175812661
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyridazin-8-one
CID 167241229
2-(7-chloro-8-fluoro-3-hydroxynaphthalen-1-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3,6,8-triazabicyclo[3.2.2]nonan-6-yl)pyrido[3,4-d]pyridazin-1-one
CID 167241860
4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyridazin-8-one
CID 175826295
4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol
CID 165123765

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one?
The IUPAC name of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one (CID 167240721) is 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one.
What is the SMILES notation for 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one?
The canonical SMILES for 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one is O=c1c2nc(OCC34CCCN3CCC4)nc(C3=C4CNCC(C3)NC4)c2cnn1-c1cc(O)cc(Cl)c1C(F)(F)F.
What is the InChIKey of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one?
The InChIKey is QLAGADJMPSAVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N7O3/c29-20-8-17(40)9-21(22(20)28(30,31)32)39-25(41)24-19(13-35-39)23(18-7-16-12-33-10-15(18)11-34-16)36-26(37-24)42-14-27-3-1-5-38(27)6-2-4-27/h8-9,13,16,33-34,40H,1-7,10-12,14H2.
What are the key properties of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one?
7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one has a molecular weight of 604.03 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(3,6-diazabicyclo[3.2.2]non-1(8)-en-8-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimido[4,5-d]pyridazin-8-one is sourced from PubChem (CID 167240721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).