cyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine

C26H34F3N7O2 — CID 142517826

IUPACcyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine
SMILESCC(CC(F)(F)F)Nc1ncc2c(OC3CCN(c4ncccn4)CC3)nccc2n1.OC1CCCCC1
InChIInChI=1S/C20H22F3N7O.C6H12O/c1-13(11-20(21,22)23)28-18-27-12-15-16(29-18)3-8-24-17(15)31-14-4-9-30(10-5-14)19-25-6-2-7-26-19;7-6-4-2-1-3-5-6/h2-3,6-8,12-14H,4-5,9-11H2,1H3,(H,27,28,29);6-7H,1-5H2
InChIKeyVSZIEYPAPWWCFV-UHFFFAOYSA-N
MW533.60 g/mol
LogP4.93
Rot. Bonds6

About cyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine

cyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 142517826) has the molecular formula C26H34F3N7O2 and a molecular weight of 533.60 g/mol. Its IUPAC name is cyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Namecyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine
PubChem CID142517826
Molecular FormulaC26H34F3N7O2
Molecular Weight533.60 g/mol
Exact Mass533.27
IUPAC Namecyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine
SMILESCC(CC(F)(F)F)Nc1ncc2c(OC3CCN(c4ncccn4)CC3)nccc2n1.OC1CCCCC1
InChIInChI=1S/C20H22F3N7O.C6H12O/c1-13(11-20(21,22)23)28-18-27-12-15-16(29-18)3-8-24-17(15)31-14-4-9-30(10-5-14)19-25-6-2-7-26-19;7-6-4-2-1-3-5-6/h2-3,6-8,12-14H,4-5,9-11H2,1H3,(H,27,28,29);6-7H,1-5H2
InChIKeyVSZIEYPAPWWCFV-UHFFFAOYSA-N
XLogP4.93
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of cyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine (CID 142517826) is cyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for cyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for cyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine is CC(CC(F)(F)F)Nc1ncc2c(OC3CCN(c4ncccn4)CC3)nccc2n1.OC1CCCCC1.
What is the InChIKey of cyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is VSZIEYPAPWWCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O.C6H12O/c1-13(11-20(21,22)23)28-18-27-12-15-16(29-18)3-8-24-17(15)31-14-4-9-30(10-5-14)19-25-6-2-7-26-19;7-6-4-2-1-3-5-6/h2-3,6-8,12-14H,4-5,9-11H2,1H3,(H,27,28,29);6-7H,1-5H2.
What are the key properties of cyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine?
cyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 533.60 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanol;5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-N-(4,4,4-trifluorobutan-2-yl)pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 142517826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).