6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine

C25H29F3N8O2 — CID 59507539

IUPAC6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCN1CCC(Oc2ccc(Nc3cc(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)n3)cn2)CC1
InChIInChI=1S/C25H29F3N8O2/c1-35-6-4-17(5-7-35)38-23-3-2-16(14-31-23)32-22-13-20(33-24(34-22)36-8-10-37-11-9-36)18-15-30-21(29)12-19(18)25(26,27)28/h2-3,12-15,17H,4-11H2,1H3,(H2,29,30)(H,32,33,34)
InChIKeyNPLRRERPUBDOSU-UHFFFAOYSA-N
MW530.56 g/mol
LogP3.59
Rot. Bonds6

About 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine

6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 59507539) has the molecular formula C25H29F3N8O2 and a molecular weight of 530.56 g/mol. Its IUPAC name is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine
PubChem CID59507539
Molecular FormulaC25H29F3N8O2
Molecular Weight530.56 g/mol
Exact Mass530.24
IUPAC Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCN1CCC(Oc2ccc(Nc3cc(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)n3)cn2)CC1
InChIInChI=1S/C25H29F3N8O2/c1-35-6-4-17(5-7-35)38-23-3-2-16(14-31-23)32-22-13-20(33-24(34-22)36-8-10-37-11-9-36)18-15-30-21(29)12-19(18)25(26,27)28/h2-3,12-15,17H,4-11H2,1H3,(H2,29,30)(H,32,33,34)
InChIKeyNPLRRERPUBDOSU-UHFFFAOYSA-N
XLogP3.59
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine (CID 59507539) is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine is CN1CCC(Oc2ccc(Nc3cc(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)n3)cn2)CC1.
What is the InChIKey of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is NPLRRERPUBDOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O2/c1-35-6-4-17(5-7-35)38-23-3-2-16(14-31-23)32-22-13-20(33-24(34-22)36-8-10-37-11-9-36)18-15-30-21(29)12-19(18)25(26,27)28/h2-3,12-15,17H,4-11H2,1H3,(H2,29,30)(H,32,33,34).
What are the key properties of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine?
6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 530.56 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 59507539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).