4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

C26H36F3N5O3 — CID 137420267

IUPAC4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(OC3CC(CN4CCOCC4)C3)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C26H36F3N5O3/c1-16(12-26(27,28)29)32-25-31-14-22-23(33-25)21(18-2-4-19(35)5-3-18)13-30-24(22)37-20-10-17(11-20)15-34-6-8-36-9-7-34/h13-14,16-20,35H,2-12,15H2,1H3,(H,31,32,33)/t16-,17?,18?,19?,20?/m0/s1
InChIKeyZSPRHLATHQIJGS-KUNTWMTDSA-N
MW523.60 g/mol
LogP4.29
Rot. Bonds8

About 4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (PubChem CID 137420267) has the molecular formula C26H36F3N5O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
PubChem CID137420267
Molecular FormulaC26H36F3N5O3
Molecular Weight523.60 g/mol
Exact Mass523.28
IUPAC Name4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(OC3CC(CN4CCOCC4)C3)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C26H36F3N5O3/c1-16(12-26(27,28)29)32-25-31-14-22-23(33-25)21(18-2-4-19(35)5-3-18)13-30-24(22)37-20-10-17(11-20)15-34-6-8-36-9-7-34/h13-14,16-20,35H,2-12,15H2,1H3,(H,31,32,33)/t16-,17?,18?,19?,20?/m0/s1
InChIKeyZSPRHLATHQIJGS-KUNTWMTDSA-N
XLogP4.29
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (CID 137420267) is 4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is C[C@@H](CC(F)(F)F)Nc1ncc2c(OC3CC(CN4CCOCC4)C3)ncc(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The InChIKey is ZSPRHLATHQIJGS-KUNTWMTDSA-N. The full InChI is InChI=1S/C26H36F3N5O3/c1-16(12-26(27,28)29)32-25-31-14-22-23(33-25)21(18-2-4-19(35)5-3-18)13-30-24(22)37-20-10-17(11-20)15-34-6-8-36-9-7-34/h13-14,16-20,35H,2-12,15H2,1H3,(H,31,32,33)/t16-,17?,18?,19?,20?/m0/s1.
What are the key properties of 4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol has a molecular weight of 523.60 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is sourced from PubChem (CID 137420267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).