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

C34H45F4N5O4 — CID 71718331

IUPAC[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCc1c(NC[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)cc3)O2)nc(C2CCOCC2)nc1C(=O)N1CCC(N[C@H]2CCOC[C@H]2F)CC1
InChIInChI=1S/C34H45F4N5O4/c1-21-30(33(44)43-14-9-25(10-15-43)40-28-13-18-46-20-27(28)35)41-32(23-11-16-45-17-12-23)42-31(21)39-19-26-3-2-4-29(47-26)22-5-7-24(8-6-22)34(36,37)38/h5-8,23,25-29,40H,2-4,9-20H2,1H3,(H,39,41,42)/t26-,27-,28+,29+/m1/s1
InChIKeyFFBYNQCXDQNNQT-GKQHHHCTSA-N
MW663.76 g/mol
LogP5.74
Rot. Bonds8

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

[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (PubChem CID 71718331) has the molecular formula C34H45F4N5O4 and a molecular weight of 663.76 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
PubChem CID71718331
Molecular FormulaC34H45F4N5O4
Molecular Weight663.76 g/mol
Exact Mass663.34
IUPAC Name[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCc1c(NC[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)cc3)O2)nc(C2CCOCC2)nc1C(=O)N1CCC(N[C@H]2CCOC[C@H]2F)CC1
InChIInChI=1S/C34H45F4N5O4/c1-21-30(33(44)43-14-9-25(10-15-43)40-28-13-18-46-20-27(28)35)41-32(23-11-16-45-17-12-23)42-31(21)39-19-26-3-2-4-29(47-26)22-5-7-24(8-6-22)34(36,37)38/h5-8,23,25-29,40H,2-4,9-20H2,1H3,(H,39,41,42)/t26-,27-,28+,29+/m1/s1
InChIKeyFFBYNQCXDQNNQT-GKQHHHCTSA-N
XLogP5.74
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.76
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-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-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (CID 71718331) is [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is Cc1c(NC[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)cc3)O2)nc(C2CCOCC2)nc1C(=O)N1CCC(N[C@H]2CCOC[C@H]2F)CC1.
What is the InChIKey of [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The InChIKey is FFBYNQCXDQNNQT-GKQHHHCTSA-N. The full InChI is InChI=1S/C34H45F4N5O4/c1-21-30(33(44)43-14-9-25(10-15-43)40-28-13-18-46-20-27(28)35)41-32(23-11-16-45-17-12-23)42-31(21)39-19-26-3-2-4-29(47-26)22-5-7-24(8-6-22)34(36,37)38/h5-8,23,25-29,40H,2-4,9-20H2,1H3,(H,39,41,42)/t26-,27-,28+,29+/m1/s1.
What are the key properties of [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone has a molecular weight of 663.76 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 71718331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).