2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol

C25H26F2N6O2 — CID 166586607

IUPAC2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2cc(O)c(-c3ccc(N(C4CC4)C4C[C@H]5CC[C@H](N5)C4F)nn3)cc2F)ncn1
InChIInChI=1S/C25H26F2N6O2/c1-35-24-11-20(28-12-29-24)15-10-22(34)16(9-17(15)26)18-6-7-23(32-31-18)33(14-3-4-14)21-8-13-2-5-19(30-13)25(21)27/h6-7,9-14,19,21,25,30,34H,2-5,8H2,1H3/t13-,19+,21?,25?/m1/s1
InChIKeyKWPXPRNTIRXAOR-CKRWVGMJSA-N
MW480.52 g/mol
LogP3.65
Rot. Bonds6

About 2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol

2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol (PubChem CID 166586607) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
PubChem CID166586607
Molecular FormulaC25H26F2N6O2
Molecular Weight480.52 g/mol
Exact Mass480.21
IUPAC Name2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2cc(O)c(-c3ccc(N(C4CC4)C4C[C@H]5CC[C@H](N5)C4F)nn3)cc2F)ncn1
InChIInChI=1S/C25H26F2N6O2/c1-35-24-11-20(28-12-29-24)15-10-22(34)16(9-17(15)26)18-6-7-23(32-31-18)33(14-3-4-14)21-8-13-2-5-19(30-13)25(21)27/h6-7,9-14,19,21,25,30,34H,2-5,8H2,1H3/t13-,19+,21?,25?/m1/s1
InChIKeyKWPXPRNTIRXAOR-CKRWVGMJSA-N
XLogP3.65
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
The IUPAC name of 2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol (CID 166586607) is 2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
The canonical SMILES for 2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol is COc1cc(-c2cc(O)c(-c3ccc(N(C4CC4)C4C[C@H]5CC[C@H](N5)C4F)nn3)cc2F)ncn1.
What is the InChIKey of 2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
The InChIKey is KWPXPRNTIRXAOR-CKRWVGMJSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-35-24-11-20(28-12-29-24)15-10-22(34)16(9-17(15)26)18-6-7-23(32-31-18)33(14-3-4-14)21-8-13-2-5-19(30-13)25(21)27/h6-7,9-14,19,21,25,30,34H,2-5,8H2,1H3/t13-,19+,21?,25?/m1/s1.
What are the key properties of 2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol has a molecular weight of 480.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol is sourced from PubChem (CID 166586607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).