2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone

C29H35N5O2 — CID 69328589

IUPAC2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone
SMILESCOc1ccc(-c2cnc(Nc3ccc(C(C(=O)N4CCCCC4)N4CCCCC4)cc3)nc2)cc1
InChIInChI=1S/C29H35N5O2/c1-36-26-14-10-22(11-15-26)24-20-30-29(31-21-24)32-25-12-8-23(9-13-25)27(33-16-4-2-5-17-33)28(35)34-18-6-3-7-19-34/h8-15,20-21,27H,2-7,16-19H2,1H3,(H,30,31,32)
InChIKeyAGPPKOVUIDSJHO-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.44
Rot. Bonds7

About 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone

2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone (PubChem CID 69328589) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone
PubChem CID69328589
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone
SMILESCOc1ccc(-c2cnc(Nc3ccc(C(C(=O)N4CCCCC4)N4CCCCC4)cc3)nc2)cc1
InChIInChI=1S/C29H35N5O2/c1-36-26-14-10-22(11-15-26)24-20-30-29(31-21-24)32-25-12-8-23(9-13-25)27(33-16-4-2-5-17-33)28(35)34-18-6-3-7-19-34/h8-15,20-21,27H,2-7,16-19H2,1H3,(H,30,31,32)
InChIKeyAGPPKOVUIDSJHO-UHFFFAOYSA-N
XLogP5.44
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone with MolForge

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Related Compounds

[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde
CID 87768559
4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid
CID 67365508
1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid
CID 69293280
(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylacetic acid
CID 40787042
(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one
CID 25196834
(2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 25196374
N-cyclohexyl-2-(4-methoxyphenyl)-2-piperidin-1-ylacetamide
CID 4586625
(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 70915125
2-chloro-2-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012
2-(4-methoxyphenyl)-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 110316903
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone?
The IUPAC name of 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone (CID 69328589) is 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone is COc1ccc(-c2cnc(Nc3ccc(C(C(=O)N4CCCCC4)N4CCCCC4)cc3)nc2)cc1.
What is the InChIKey of 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone?
The InChIKey is AGPPKOVUIDSJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-36-26-14-10-22(11-15-26)24-20-30-29(31-21-24)32-25-12-8-23(9-13-25)27(33-16-4-2-5-17-33)28(35)34-18-6-3-7-19-34/h8-15,20-21,27H,2-7,16-19H2,1H3,(H,30,31,32).
What are the key properties of 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone?
2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone has a molecular weight of 485.63 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone is sourced from PubChem (CID 69328589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).