4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

C24H26F3N7O2 — CID 78324544

IUPAC4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESNc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(Nc3ccc(N4CCOCC4)cc3)n2)cn1
InChIInChI=1S/C24H26F3N7O2/c25-24(26,27)19-13-21(28)29-15-18(19)20-14-22(34-7-11-36-12-8-34)32-23(31-20)30-16-1-3-17(4-2-16)33-5-9-35-10-6-33/h1-4,13-15H,5-12H2,(H2,28,29)(H,30,31,32)
InChIKeyPZZHNJNOZUJOHM-UHFFFAOYSA-N
MW501.51 g/mol
LogP3.56
Rot. Bonds5

About 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 78324544) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID78324544
Molecular FormulaC24H26F3N7O2
Molecular Weight501.51 g/mol
Exact Mass501.21
IUPAC Name4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESNc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(Nc3ccc(N4CCOCC4)cc3)n2)cn1
InChIInChI=1S/C24H26F3N7O2/c25-24(26,27)19-13-21(28)29-15-18(19)20-14-22(34-7-11-36-12-8-34)32-23(31-20)30-16-1-3-17(4-2-16)33-5-9-35-10-6-33/h1-4,13-15H,5-12H2,(H2,28,29)(H,30,31,32)
InChIKeyPZZHNJNOZUJOHM-UHFFFAOYSA-N
XLogP3.56
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 78324544) is 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(Nc3ccc(N4CCOCC4)cc3)n2)cn1.
What is the InChIKey of 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is PZZHNJNOZUJOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c25-24(26,27)19-13-21(28)29-15-18(19)20-14-22(34-7-11-36-12-8-34)32-23(31-20)30-16-1-3-17(4-2-16)33-5-9-35-10-6-33/h1-4,13-15H,5-12H2,(H2,28,29)(H,30,31,32).
What are the key properties of 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 501.51 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 78324544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).