[4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

C21H27F3N6O2 — CID 58539335

IUPAC[4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCC(N(C)C)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C21H27F3N6O2/c1-25-18-15(21(22,23)24)12-26-20(28-18)27-16-6-5-13(11-17(16)32-4)19(31)30-9-7-14(8-10-30)29(2)3/h5-6,11-12,14H,7-10H2,1-4H3,(H2,25,26,27,28)
InChIKeyCKXVRWRJEVEHFG-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.46
Rot. Bonds6

About [4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

[4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 58539335) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is [4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID58539335
Molecular FormulaC21H27F3N6O2
Molecular Weight452.48 g/mol
Exact Mass452.21
IUPAC Name[4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCC(N(C)C)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C21H27F3N6O2/c1-25-18-15(21(22,23)24)12-26-20(28-18)27-16-6-5-13(11-17(16)32-4)19(31)30-9-7-14(8-10-30)29(2)3/h5-6,11-12,14H,7-10H2,1-4H3,(H2,25,26,27,28)
InChIKeyCKXVRWRJEVEHFG-UHFFFAOYSA-N
XLogP3.46
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (CID 58539335) is [4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for [4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for [4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is CNc1nc(Nc2ccc(C(=O)N3CCC(N(C)C)CC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of [4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is CKXVRWRJEVEHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O2/c1-25-18-15(21(22,23)24)12-26-20(28-18)27-16-6-5-13(11-17(16)32-4)19(31)30-9-7-14(8-10-30)29(2)3/h5-6,11-12,14H,7-10H2,1-4H3,(H2,25,26,27,28).
What are the key properties of [4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
[4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 452.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 58539335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).