(4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

C24H30F3N5O3 — CID 139546882

IUPAC(4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCc1c(NC[C@@H]2CCC[C@H](c3ccc(OC(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(N)CC1
InChIInChI=1S/C24H30F3N5O3/c1-15-21(23(33)32-11-9-17(28)10-12-32)30-14-31-22(15)29-13-19-3-2-4-20(34-19)16-5-7-18(8-6-16)35-24(25,26)27/h5-8,14,17,19-20H,2-4,9-13,28H2,1H3,(H,29,30,31)/t19-,20+/m0/s1
InChIKeyNBJYAOCSIPNJNG-VQTJNVASSA-N
MW493.53 g/mol
LogP3.97
Rot. Bonds6

About (4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

(4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (PubChem CID 139546882) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
PubChem CID139546882
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC Name(4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
SMILESCc1c(NC[C@@H]2CCC[C@H](c3ccc(OC(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(N)CC1
InChIInChI=1S/C24H30F3N5O3/c1-15-21(23(33)32-11-9-17(28)10-12-32)30-14-31-22(15)29-13-19-3-2-4-20(34-19)16-5-7-18(8-6-16)35-24(25,26)27/h5-8,14,17,19-20H,2-4,9-13,28H2,1H3,(H,29,30,31)/t19-,20+/m0/s1
InChIKeyNBJYAOCSIPNJNG-VQTJNVASSA-N
XLogP3.97
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone with MolForge

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Related Compounds

5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 68514829
5-methyl-6-[[(6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 90360657
1-[5-methyl-6-[[(6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-one
CID 90352695
[4-[(3-fluorooxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 122678069
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 118049136
methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen
CID 145225852
[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 123990319
[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 71502898
ethyl 5-methyl-6-[(6-phenyloxan-2-yl)methylamino]pyrimidine-4-carboxylate
CID 76669316
[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 90260581
N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 68515607
ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate
CID 58035307

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (CID 139546882) is (4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is Cc1c(NC[C@@H]2CCC[C@H](c3ccc(OC(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(N)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
The InChIKey is NBJYAOCSIPNJNG-VQTJNVASSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c1-15-21(23(33)32-11-9-17(28)10-12-32)30-14-31-22(15)29-13-19-3-2-4-20(34-19)16-5-7-18(8-6-16)35-24(25,26)27/h5-8,14,17,19-20H,2-4,9-13,28H2,1H3,(H,29,30,31)/t19-,20+/m0/s1.
What are the key properties of (4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?
(4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone has a molecular weight of 493.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 139546882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).