ethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

C27H35N5O2 — CID 154695660

IUPACethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC.CNc1ncnc(NCC2CCN(C(C)=O)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H29N5O2.C2H6/c1-18(31)30-14-12-19(13-15-30)16-27-25-23(24(26-2)28-17-29-25)20-8-10-22(11-9-20)32-21-6-4-3-5-7-21;1-2/h3-11,17,19H,12-16H2,1-2H3,(H2,26,27,28,29);1-2H3
InChIKeyXZKNBQLEROLJDA-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.67
Rot. Bonds7

About ethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

ethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 154695660) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is ethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
PubChem CID154695660
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Nameethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC.CNc1ncnc(NCC2CCN(C(C)=O)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H29N5O2.C2H6/c1-18(31)30-14-12-19(13-15-30)16-27-25-23(24(26-2)28-17-29-25)20-8-10-22(11-9-20)32-21-6-4-3-5-7-21;1-2/h3-11,17,19H,12-16H2,1-2H3,(H2,26,27,28,29);1-2H3
InChIKeyXZKNBQLEROLJDA-UHFFFAOYSA-N
XLogP5.67
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-en-1-one
CID 71093012
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 126625220
(E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86721857
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092806
[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 71092874
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 71113572
5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine
CID 174725088
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one
CID 71093039
tert-butyl 4-[[[6-amino-5-[4-(3-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 170993433
tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 126455519
1-[4-[[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 89266661
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 78006688

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of ethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (CID 154695660) is ethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for ethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for ethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is CC.CNc1ncnc(NCC2CCN(C(C)=O)CC2)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is XZKNBQLEROLJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2.C2H6/c1-18(31)30-14-12-19(13-15-30)16-27-25-23(24(26-2)28-17-29-25)20-8-10-22(11-9-20)32-21-6-4-3-5-7-21;1-2/h3-11,17,19H,12-16H2,1-2H3,(H2,26,27,28,29);1-2H3.
What are the key properties of ethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
ethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 461.61 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[[[6-(methylamino)-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 154695660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).