[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone

C25H25F3N6O3 — CID 59507566

IUPAC[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone
SMILESNc1cc(C(F)(F)F)c(-c2cc(O[C@H]3CCN(C(=O)c4ccccc4)C3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C25H25F3N6O3/c26-25(27,28)19-12-21(29)30-14-18(19)20-13-22(32-24(31-20)33-8-10-36-11-9-33)37-17-6-7-34(15-17)23(35)16-4-2-1-3-5-16/h1-5,12-14,17H,6-11,15H2,(H2,29,30)/t17-/m0/s1
InChIKeyUUURWOICENYCRL-KRWDZBQOSA-N
MW514.51 g/mol
LogP3.27
Rot. Bonds5

About [(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone

[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone (PubChem CID 59507566) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is [(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone
PubChem CID59507566
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone
SMILESNc1cc(C(F)(F)F)c(-c2cc(O[C@H]3CCN(C(=O)c4ccccc4)C3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C25H25F3N6O3/c26-25(27,28)19-12-21(29)30-14-18(19)20-13-22(32-24(31-20)33-8-10-36-11-9-33)37-17-6-7-34(15-17)23(35)16-4-2-1-3-5-16/h1-5,12-14,17H,6-11,15H2,(H2,29,30)/t17-/m0/s1
InChIKeyUUURWOICENYCRL-KRWDZBQOSA-N
XLogP3.27
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone (CID 59507566) is [(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone is Nc1cc(C(F)(F)F)c(-c2cc(O[C@H]3CCN(C(=O)c4ccccc4)C3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of [(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone?
The InChIKey is UUURWOICENYCRL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c26-25(27,28)19-12-21(29)30-14-18(19)20-13-22(32-24(31-20)33-8-10-36-11-9-33)37-17-6-7-34(15-17)23(35)16-4-2-1-3-5-16/h1-5,12-14,17H,6-11,15H2,(H2,29,30)/t17-/m0/s1.
What are the key properties of [(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone?
[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone has a molecular weight of 514.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 59507566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).