3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one

C25H30N6O2 — CID 95813769

IUPAC3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(N(C)CCC(=O)N2CCC[C@@H](c3ccc(Nc4ncccn4)cn3)C2)cc1
InChIInChI=1S/C25H30N6O2/c1-30(21-7-9-22(33-2)10-8-21)16-12-24(32)31-15-3-5-19(18-31)23-11-6-20(17-28-23)29-25-26-13-4-14-27-25/h4,6-11,13-14,17,19H,3,5,12,15-16,18H2,1-2H3,(H,26,27,29)/t19-/m1/s1
InChIKeySKDGRELNXDTYDX-LJQANCHMSA-N
MW446.56 g/mol
LogP3.86
Rot. Bonds8

About 3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one

3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one (PubChem CID 95813769) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one
PubChem CID95813769
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(N(C)CCC(=O)N2CCC[C@@H](c3ccc(Nc4ncccn4)cn3)C2)cc1
InChIInChI=1S/C25H30N6O2/c1-30(21-7-9-22(33-2)10-8-21)16-12-24(32)31-15-3-5-19(18-31)23-11-6-20(17-28-23)29-25-26-13-4-14-27-25/h4,6-11,13-14,17,19H,3,5,12,15-16,18H2,1-2H3,(H,26,27,29)/t19-/m1/s1
InChIKeySKDGRELNXDTYDX-LJQANCHMSA-N
XLogP3.86
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837849
3-(3-methoxy-N-methylanilino)-1-[3-(1-propylpyrazolo[5,4-b]pyridin-6-yl)piperidin-1-yl]propan-1-one
CID 110264625
3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 127252127
2-methoxy-1-[3-[5-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110256403
3-(3-chlorophenyl)-1-[(3R)-3-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 95813698
4-(N-methylanilino)-1-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 95838022
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53140052
3-(4-methoxyphenyl)-1-[3-(5-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]propan-1-one
CID 110263839
1-[3-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 110252329
1-[(3R)-3-[5-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95846969
1-[4-(5-benzyl-2-pyridinyl)piperidin-1-yl]-3-(3-methoxy-N-methylanilino)propan-1-one
CID 129460164
2-(dimethylamino)-1-[(3R)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95810457

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one (CID 95813769) is 3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one is COc1ccc(N(C)CCC(=O)N2CCC[C@@H](c3ccc(Nc4ncccn4)cn3)C2)cc1.
What is the InChIKey of 3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one?
The InChIKey is SKDGRELNXDTYDX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-30(21-7-9-22(33-2)10-8-21)16-12-24(32)31-15-3-5-19(18-31)23-11-6-20(17-28-23)29-25-26-13-4-14-27-25/h4,6-11,13-14,17,19H,3,5,12,15-16,18H2,1-2H3,(H,26,27,29)/t19-/m1/s1.
What are the key properties of 3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one?
3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one has a molecular weight of 446.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95813769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).