6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine

C30H38F3N7O2 — CID 59508016

IUPAC6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCCc1cc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)ccc1OC1CCN(C(C)C)CC1
InChIInChI=1S/C30H38F3N7O2/c1-4-20-15-21(5-6-26(20)42-22-7-9-39(10-8-22)19(2)3)36-28-17-25(37-29(38-28)40-11-13-41-14-12-40)23-18-35-27(34)16-24(23)30(31,32)33/h5-6,15-19,22H,4,7-14H2,1-3H3,(H2,34,35)(H,36,37,38)
InChIKeyVTYALAMFUVLTFP-UHFFFAOYSA-N
MW585.68 g/mol
LogP5.53
Rot. Bonds8

About 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine

6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 59508016) has the molecular formula C30H38F3N7O2 and a molecular weight of 585.68 g/mol. Its IUPAC name is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine
PubChem CID59508016
Molecular FormulaC30H38F3N7O2
Molecular Weight585.68 g/mol
Exact Mass585.30
IUPAC Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCCc1cc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)ccc1OC1CCN(C(C)C)CC1
InChIInChI=1S/C30H38F3N7O2/c1-4-20-15-21(5-6-26(20)42-22-7-9-39(10-8-22)19(2)3)36-28-17-25(37-29(38-28)40-11-13-41-14-12-40)23-18-35-27(34)16-24(23)30(31,32)33/h5-6,15-19,22H,4,7-14H2,1-3H3,(H2,34,35)(H,36,37,38)
InChIKeyVTYALAMFUVLTFP-UHFFFAOYSA-N
XLogP5.53
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine (CID 59508016) is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine is CCc1cc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)ccc1OC1CCN(C(C)C)CC1.
What is the InChIKey of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is VTYALAMFUVLTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N7O2/c1-4-20-15-21(5-6-26(20)42-22-7-9-39(10-8-22)19(2)3)36-28-17-25(37-29(38-28)40-11-13-41-14-12-40)23-18-35-27(34)16-24(23)30(31,32)33/h5-6,15-19,22H,4,7-14H2,1-3H3,(H2,34,35)(H,36,37,38).
What are the key properties of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine?
6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 585.68 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-ethyl-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 59508016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).