4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

C23H30F3N3O3 — CID 158360786

IUPAC4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESCOC1CC(Oc2ncc(C3CCC(O)CC3)c3nc(C[C@@H](C)CC(F)(F)F)ncc23)C1
InChIInChI=1S/C23H30F3N3O3/c1-13(10-23(24,25)26)7-20-27-12-19-21(29-20)18(14-3-5-15(30)6-4-14)11-28-22(19)32-17-8-16(9-17)31-2/h11-17,30H,3-10H2,1-2H3/t13-,14?,15?,16?,17?/m1/s1
InChIKeyGTLFLGHREXAKGE-CWJHNBGESA-N
MW453.51 g/mol
LogP4.73
Rot. Bonds7

About 4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (PubChem CID 158360786) has the molecular formula C23H30F3N3O3 and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
PubChem CID158360786
Molecular FormulaC23H30F3N3O3
Molecular Weight453.51 g/mol
Exact Mass453.22
IUPAC Name4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESCOC1CC(Oc2ncc(C3CCC(O)CC3)c3nc(C[C@@H](C)CC(F)(F)F)ncc23)C1
InChIInChI=1S/C23H30F3N3O3/c1-13(10-23(24,25)26)7-20-27-12-19-21(29-20)18(14-3-5-15(30)6-4-14)11-28-22(19)32-17-8-16(9-17)31-2/h11-17,30H,3-10H2,1-2H3/t13-,14?,15?,16?,17?/m1/s1
InChIKeyGTLFLGHREXAKGE-CWJHNBGESA-N
XLogP4.73
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (CID 158360786) is 4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is COC1CC(Oc2ncc(C3CCC(O)CC3)c3nc(C[C@@H](C)CC(F)(F)F)ncc23)C1.
What is the InChIKey of 4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The InChIKey is GTLFLGHREXAKGE-CWJHNBGESA-N. The full InChI is InChI=1S/C23H30F3N3O3/c1-13(10-23(24,25)26)7-20-27-12-19-21(29-20)18(14-3-5-15(30)6-4-14)11-28-22(19)32-17-8-16(9-17)31-2/h11-17,30H,3-10H2,1-2H3/t13-,14?,15?,16?,17?/m1/s1.
What are the key properties of 4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol has a molecular weight of 453.51 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is sourced from PubChem (CID 158360786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).