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

C22H28F3N3O3 — CID 158839737

IUPAC4-[5-(3-hydroxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESC[C@H](Cc1ncc2c(OC3CC(O)C3)ncc(C3CCC(O)CC3)c2n1)CC(F)(F)F
InChIInChI=1S/C22H28F3N3O3/c1-12(9-22(23,24)25)6-19-26-11-18-20(28-19)17(13-2-4-14(29)5-3-13)10-27-21(18)31-16-7-15(30)8-16/h10-16,29-30H,2-9H2,1H3/t12-,13?,14?,15?,16?/m1/s1
InChIKeyIYBVSGOLOIUMFT-DYCFOQDWSA-N
MW439.48 g/mol
LogP4.08
Rot. Bonds6

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

4-[5-(3-hydroxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (PubChem CID 158839737) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-[5-(3-hydroxycyclobutyl)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-hydroxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
PubChem CID158839737
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Name4-[5-(3-hydroxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESC[C@H](Cc1ncc2c(OC3CC(O)C3)ncc(C3CCC(O)CC3)c2n1)CC(F)(F)F
InChIInChI=1S/C22H28F3N3O3/c1-12(9-22(23,24)25)6-19-26-11-18-20(28-19)17(13-2-4-14(29)5-3-13)10-27-21(18)31-16-7-15(30)8-16/h10-16,29-30H,2-9H2,1H3/t12-,13?,14?,15?,16?/m1/s1
InChIKeyIYBVSGOLOIUMFT-DYCFOQDWSA-N
XLogP4.08
TPSA88.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-hydroxycyclobutyl)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-hydroxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (CID 158839737) is 4-[5-(3-hydroxycyclobutyl)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-hydroxycyclobutyl)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-hydroxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is C[C@H](Cc1ncc2c(OC3CC(O)C3)ncc(C3CCC(O)CC3)c2n1)CC(F)(F)F.
What is the InChIKey of 4-[5-(3-hydroxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The InChIKey is IYBVSGOLOIUMFT-DYCFOQDWSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-12(9-22(23,24)25)6-19-26-11-18-20(28-19)17(13-2-4-14(29)5-3-13)10-27-21(18)31-16-7-15(30)8-16/h10-16,29-30H,2-9H2,1H3/t12-,13?,14?,15?,16?/m1/s1.
What are the key properties of 4-[5-(3-hydroxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
4-[5-(3-hydroxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol has a molecular weight of 439.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-hydroxycyclobutyl)oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is sourced from PubChem (CID 158839737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).