morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone

C21H26F3N7O2 — CID 166631300

IUPACmorpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone
SMILESO=C(c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1)N1CCOCC1
InChIInChI=1S/C21H26F3N7O2/c22-21(23,24)16-13-28-20(30-18(16)27-11-14-3-5-25-6-4-14)29-15-1-2-17(26-12-15)19(32)31-7-9-33-10-8-31/h1-2,12-14,25H,3-11H2,(H2,27,28,29,30)
InChIKeyXVLUQZHJYRGOQO-UHFFFAOYSA-N
MW465.48 g/mol
LogP2.52
Rot. Bonds6

About morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone

morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone (PubChem CID 166631300) has the molecular formula C21H26F3N7O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone
PubChem CID166631300
Molecular FormulaC21H26F3N7O2
Molecular Weight465.48 g/mol
Exact Mass465.21
IUPAC Namemorpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone
SMILESO=C(c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1)N1CCOCC1
InChIInChI=1S/C21H26F3N7O2/c22-21(23,24)16-13-28-20(30-18(16)27-11-14-3-5-25-6-4-14)29-15-1-2-17(26-12-15)19(32)31-7-9-33-10-8-31/h1-2,12-14,25H,3-11H2,(H2,27,28,29,30)
InChIKeyXVLUQZHJYRGOQO-UHFFFAOYSA-N
XLogP2.52
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
The IUPAC name of morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone (CID 166631300) is morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone.
What is the SMILES notation for morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
The canonical SMILES for morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone is O=C(c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
The InChIKey is XVLUQZHJYRGOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O2/c22-21(23,24)16-13-28-20(30-18(16)27-11-14-3-5-25-6-4-14)29-15-1-2-17(26-12-15)19(32)31-7-9-33-10-8-31/h1-2,12-14,25H,3-11H2,(H2,27,28,29,30).
What are the key properties of morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone has a molecular weight of 465.48 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone is sourced from PubChem (CID 166631300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).