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

C30H40F3N5O4 — CID 53246929

IUPAC[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2ncnc(NC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)c2C)CC1
InChIInChI=1S/C30H40F3N5O4/c1-19-27(29(39)38-13-10-22(11-14-38)37-24-12-15-41-17-26(24)40-2)35-18-36-28(19)34-16-23-4-3-5-25(42-23)20-6-8-21(9-7-20)30(31,32)33/h6-9,18,22-26,37H,3-5,10-17H2,1-2H3,(H,34,35,36)/t23-,24-,25+,26+/m1/s1
InChIKeyMHVJANOICNHHNM-XPGKHFPBSA-N
MW591.68 g/mol
LogP4.52
Rot. Bonds8

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

[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (PubChem CID 53246929) has the molecular formula C30H40F3N5O4 and a molecular weight of 591.68 g/mol. Its IUPAC name is [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
PubChem CID53246929
Molecular FormulaC30H40F3N5O4
Molecular Weight591.68 g/mol
Exact Mass591.30
IUPAC Name[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2ncnc(NC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)c2C)CC1
InChIInChI=1S/C30H40F3N5O4/c1-19-27(29(39)38-13-10-22(11-14-38)37-24-12-15-41-17-26(24)40-2)35-18-36-28(19)34-16-23-4-3-5-25(42-23)20-6-8-21(9-7-20)30(31,32)33/h6-9,18,22-26,37H,3-5,10-17H2,1-2H3,(H,34,35,36)/t23-,24-,25+,26+/m1/s1
InChIKeyMHVJANOICNHHNM-XPGKHFPBSA-N
XLogP4.52
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.68
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (CID 53246929) is [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-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-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is CO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2ncnc(NC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)c2C)CC1.
What is the InChIKey of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The InChIKey is MHVJANOICNHHNM-XPGKHFPBSA-N. The full InChI is InChI=1S/C30H40F3N5O4/c1-19-27(29(39)38-13-10-22(11-14-38)37-24-12-15-41-17-26(24)40-2)35-18-36-28(19)34-16-23-4-3-5-25(42-23)20-6-8-21(9-7-20)30(31,32)33/h6-9,18,22-26,37H,3-5,10-17H2,1-2H3,(H,34,35,36)/t23-,24-,25+,26+/m1/s1.
What are the key properties of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone has a molecular weight of 591.68 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 53246929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).