6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine

C26H31F3N8O2 — CID 59507682

IUPAC6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine
SMILESCC(C)N1CCC(Oc2ccc(Nc3cc(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)n3)cn2)C1
InChIInChI=1S/C26H31F3N8O2/c1-16(2)37-6-5-18(15-37)39-24-4-3-17(13-32-24)33-23-12-21(34-25(35-23)36-7-9-38-10-8-36)19-14-31-22(30)11-20(19)26(27,28)29/h3-4,11-14,16,18H,5-10,15H2,1-2H3,(H2,30,31)(H,33,34,35)
InChIKeyJFPZXXQYEJHKNJ-UHFFFAOYSA-N
MW544.58 g/mol
LogP3.98
Rot. Bonds7

About 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine

6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine (PubChem CID 59507682) has the molecular formula C26H31F3N8O2 and a molecular weight of 544.58 g/mol. Its IUPAC name is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine
PubChem CID59507682
Molecular FormulaC26H31F3N8O2
Molecular Weight544.58 g/mol
Exact Mass544.25
IUPAC Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine
SMILESCC(C)N1CCC(Oc2ccc(Nc3cc(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)n3)cn2)C1
InChIInChI=1S/C26H31F3N8O2/c1-16(2)37-6-5-18(15-37)39-24-4-3-17(13-32-24)33-23-12-21(34-25(35-23)36-7-9-38-10-8-36)19-14-31-22(30)11-20(19)26(27,28)29/h3-4,11-14,16,18H,5-10,15H2,1-2H3,(H2,30,31)(H,33,34,35)
InChIKeyJFPZXXQYEJHKNJ-UHFFFAOYSA-N
XLogP3.98
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 53.98
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]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine (CID 59507682) is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine is CC(C)N1CCC(Oc2ccc(Nc3cc(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)n3)cn2)C1.
What is the InChIKey of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine?
The InChIKey is JFPZXXQYEJHKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N8O2/c1-16(2)37-6-5-18(15-37)39-24-4-3-17(13-32-24)33-23-12-21(34-25(35-23)36-7-9-38-10-8-36)19-14-31-22(30)11-20(19)26(27,28)29/h3-4,11-14,16,18H,5-10,15H2,1-2H3,(H2,30,31)(H,33,34,35).
What are the key properties of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine?
6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine has a molecular weight of 544.58 g/mol, XLogP of 3.98, 7 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]-2-morpholin-4-yl-N-[6-(1-propan-2-ylpyrrolidin-3-yl)oxy-3-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 59507682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).