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

C30H41FN4O3 — CID 58035230

IUPAC[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
SMILESCc1ccc([C@@H]2CCC[C@H](CCc3ncnc(C(=O)N4CCC(NC5CCOCC5F)CC4)c3C)O2)cc1
InChIInChI=1S/C30H41FN4O3/c1-20-6-8-22(9-7-20)28-5-3-4-24(38-28)10-11-26-21(2)29(33-19-32-26)30(36)35-15-12-23(13-16-35)34-27-14-17-37-18-25(27)31/h6-9,19,23-25,27-28,34H,3-5,10-18H2,1-2H3/t24-,25?,27?,28+/m1/s1
InChIKeyKXZHTVRLQOWTBC-KBXBIZAPSA-N
MW524.68 g/mol
LogP4.66
Rot. Bonds7

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

[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidin-4-yl]methanone (PubChem CID 58035230) has the molecular formula C30H41FN4O3 and a molecular weight of 524.68 g/mol. Its IUPAC name is [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
PubChem CID58035230
Molecular FormulaC30H41FN4O3
Molecular Weight524.68 g/mol
Exact Mass524.32
IUPAC Name[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
SMILESCc1ccc([C@@H]2CCC[C@H](CCc3ncnc(C(=O)N4CCC(NC5CCOCC5F)CC4)c3C)O2)cc1
InChIInChI=1S/C30H41FN4O3/c1-20-6-8-22(9-7-20)28-5-3-4-24(38-28)10-11-26-21(2)29(33-19-32-26)30(36)35-15-12-23(13-16-35)34-27-14-17-37-18-25(27)31/h6-9,19,23-25,27-28,34H,3-5,10-18H2,1-2H3/t24-,25?,27?,28+/m1/s1
InChIKeyKXZHTVRLQOWTBC-KBXBIZAPSA-N
XLogP4.66
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 71718331
CID 71718331
ethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate
CID 67972133
4-(2-(Dimethylamino)-4-(morpholin-2-yl)pyrimidin-5-yl)benzamide
CID 66509790
Methyl 4-({1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}carbamoyl)benzoate
CID 91631384
6-(difluoromethyl)-N-[[(2R,5R)-5-phenyloxolan-2-yl]methyl]pyrimidine-4-carboxamide
CID 138023525
6-(difluoromethyl)-N-[(2R,3S)-2-phenyloxolan-3-yl]pyrimidine-4-carboxamide
CID 164640313
N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 46833746
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 53240407
N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 53246681
[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
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 53246930
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 53247050

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidin-4-yl]methanone (CID 58035230) is [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidin-4-yl]methanone is Cc1ccc([C@@H]2CCC[C@H](CCc3ncnc(C(=O)N4CCC(NC5CCOCC5F)CC4)c3C)O2)cc1.
What is the InChIKey of [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
The InChIKey is KXZHTVRLQOWTBC-KBXBIZAPSA-N. The full InChI is InChI=1S/C30H41FN4O3/c1-20-6-8-22(9-7-20)28-5-3-4-24(38-28)10-11-26-21(2)29(33-19-32-26)30(36)35-15-12-23(13-16-35)34-27-14-17-37-18-25(27)31/h6-9,19,23-25,27-28,34H,3-5,10-18H2,1-2H3/t24-,25?,27?,28+/m1/s1.
What are the key properties of [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidin-4-yl]methanone has a molecular weight of 524.68 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 58035230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).