4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine

C26H33FN6O3 — CID 126486034

IUPAC4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine
SMILESCOc1nc(N2CCOCC2C)cc(-n2ncc3cc(C)c(C4CCN(C5COC5)C[C@@H]4F)cc32)n1
InChIInChI=1S/C26H33FN6O3/c1-16-8-18-11-28-33(25-10-24(29-26(30-25)34-3)32-6-7-35-13-17(32)2)23(18)9-21(16)20-4-5-31(12-22(20)27)19-14-36-15-19/h8-11,17,19-20,22H,4-7,12-15H2,1-3H3/t17?,20?,22-/m0/s1
InChIKeyFWLUUIVGAFQIBD-QVHXHXEWSA-N
MW496.59 g/mol
LogP2.88
Rot. Bonds5

About 4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine

4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine (PubChem CID 126486034) has the molecular formula C26H33FN6O3 and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine
PubChem CID126486034
Molecular FormulaC26H33FN6O3
Molecular Weight496.59 g/mol
Exact Mass496.26
IUPAC Name4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine
SMILESCOc1nc(N2CCOCC2C)cc(-n2ncc3cc(C)c(C4CCN(C5COC5)C[C@@H]4F)cc32)n1
InChIInChI=1S/C26H33FN6O3/c1-16-8-18-11-28-33(25-10-24(29-26(30-25)34-3)32-6-7-35-13-17(32)2)23(18)9-21(16)20-4-5-31(12-22(20)27)19-14-36-15-19/h8-11,17,19-20,22H,4-7,12-15H2,1-3H3/t17?,20?,22-/m0/s1
InChIKeyFWLUUIVGAFQIBD-QVHXHXEWSA-N
XLogP2.88
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of 4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine (CID 126486034) is 4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for 4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for 4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine is COc1nc(N2CCOCC2C)cc(-n2ncc3cc(C)c(C4CCN(C5COC5)C[C@@H]4F)cc32)n1.
What is the InChIKey of 4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is FWLUUIVGAFQIBD-QVHXHXEWSA-N. The full InChI is InChI=1S/C26H33FN6O3/c1-16-8-18-11-28-33(25-10-24(29-26(30-25)34-3)32-6-7-35-13-17(32)2)23(18)9-21(16)20-4-5-31(12-22(20)27)19-14-36-15-19/h8-11,17,19-20,22H,4-7,12-15H2,1-3H3/t17?,20?,22-/m0/s1.
What are the key properties of 4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine?
4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 496.59 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[(3R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 126486034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).