4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol

C33H33FN6O — CID 167241507

IUPAC4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
SMILESCCc1cccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6C[C@H]5CN6)nc(C#CC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C33H33FN6O/c1-2-20-6-3-7-21-14-24(41)16-25(28(20)21)30-29(34)31-26(18-36-30)32(40-19-22-15-23(40)17-35-22)38-27(37-31)8-11-33-9-4-12-39(33)13-5-10-33/h3,6-7,14,16,18,22-23,35,41H,2,4-5,9-10,12-13,15,17,19H2,1H3/t22-,23-/m0/s1
InChIKeyOKPCFGFGMOZXFY-GOTSBHOMSA-N
MW548.67 g/mol
LogP4.78
Rot. Bonds3

About 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol

4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol (PubChem CID 167241507) has the molecular formula C33H33FN6O and a molecular weight of 548.67 g/mol. Its IUPAC name is 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
PubChem CID167241507
Molecular FormulaC33H33FN6O
Molecular Weight548.67 g/mol
Exact Mass548.27
IUPAC Name4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
SMILESCCc1cccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6C[C@H]5CN6)nc(C#CC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C33H33FN6O/c1-2-20-6-3-7-21-14-24(41)16-25(28(20)21)30-29(34)31-26(18-36-30)32(40-19-22-15-23(40)17-35-22)38-27(37-31)8-11-33-9-4-12-39(33)13-5-10-33/h3,6-7,14,16,18,22-23,35,41H,2,4-5,9-10,12-13,15,17,19H2,1H3/t22-,23-/m0/s1
InChIKeyOKPCFGFGMOZXFY-GOTSBHOMSA-N
XLogP4.78
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
The IUPAC name of 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol (CID 167241507) is 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol.
What is the SMILES notation for 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
The canonical SMILES for 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol is CCc1cccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6C[C@H]5CN6)nc(C#CC56CCCN5CCC6)nc4c3F)c12.
What is the InChIKey of 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
The InChIKey is OKPCFGFGMOZXFY-GOTSBHOMSA-N. The full InChI is InChI=1S/C33H33FN6O/c1-2-20-6-3-7-21-14-24(41)16-25(28(20)21)30-29(34)31-26(18-36-30)32(40-19-22-15-23(40)17-35-22)38-27(37-31)8-11-33-9-4-12-39(33)13-5-10-33/h3,6-7,14,16,18,22-23,35,41H,2,4-5,9-10,12-13,15,17,19H2,1H3/t22-,23-/m0/s1.
What are the key properties of 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol has a molecular weight of 548.67 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethynyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol is sourced from PubChem (CID 167241507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).