[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

C33H40F4N6O4 — CID 71719547

IUPAC[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCc1cc(-c2nc(NC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)c(C)c(C(=O)N3CCC(N[C@@H]4CCOC[C@@H]4F)CC3)n2)no1
InChIInChI=1S/C33H40F4N6O4/c1-19-16-27(42-47-19)31-40-29(32(44)43-13-10-23(11-14-43)39-26-12-15-45-18-25(26)34)20(2)30(41-31)38-17-24-4-3-5-28(46-24)21-6-8-22(9-7-21)33(35,36)37/h6-9,16,23-26,28,39H,3-5,10-15,17-18H2,1-2H3,(H,38,40,41)/t24-,25+,26-,28+/m1/s1
InChIKeyCSTRIVMEIYPLGJ-ASUDMDKOSA-N
MW660.71 g/mol
LogP5.81
Rot. Bonds8

About [4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (PubChem CID 71719547) has the molecular formula C33H40F4N6O4 and a molecular weight of 660.71 g/mol. Its IUPAC name is [4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
PubChem CID71719547
Molecular FormulaC33H40F4N6O4
Molecular Weight660.71 g/mol
Exact Mass660.30
IUPAC Name[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCc1cc(-c2nc(NC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)c(C)c(C(=O)N3CCC(N[C@@H]4CCOC[C@@H]4F)CC3)n2)no1
InChIInChI=1S/C33H40F4N6O4/c1-19-16-27(42-47-19)31-40-29(32(44)43-13-10-23(11-14-43)39-26-12-15-45-18-25(26)34)20(2)30(41-31)38-17-24-4-3-5-28(46-24)21-6-8-22(9-7-21)33(35,36)37/h6-9,16,23-26,28,39H,3-5,10-15,17-18H2,1-2H3,(H,38,40,41)/t24-,25+,26-,28+/m1/s1
InChIKeyCSTRIVMEIYPLGJ-ASUDMDKOSA-N
XLogP5.81
TPSA114.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.71
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (CID 71719547) is [4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is Cc1cc(-c2nc(NC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)c(C)c(C(=O)N3CCC(N[C@@H]4CCOC[C@@H]4F)CC3)n2)no1.
What is the InChIKey of [4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The InChIKey is CSTRIVMEIYPLGJ-ASUDMDKOSA-N. The full InChI is InChI=1S/C33H40F4N6O4/c1-19-16-27(42-47-19)31-40-29(32(44)43-13-10-23(11-14-43)39-26-12-15-45-18-25(26)34)20(2)30(41-31)38-17-24-4-3-5-28(46-24)21-6-8-22(9-7-21)33(35,36)37/h6-9,16,23-26,28,39H,3-5,10-15,17-18H2,1-2H3,(H,38,40,41)/t24-,25+,26-,28+/m1/s1.
What are the key properties of [4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone has a molecular weight of 660.71 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(5-methyl-1,2-oxazol-3-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 71719547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).