1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C52H58N10O5 — CID 87284901

IUPAC1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(Nc3cccc(C(=O)N4CCC(N5CCCCC5)CC4)c3)nc2)cc1.COc1ccc(-c2cnc(Nc3cccc(C(=O)N4CCCC(C(N)=O)C4)c3)nc2)cc1
InChIInChI=1S/C28H33N5O2.C24H25N5O3/c1-35-26-10-8-21(9-11-26)23-19-29-28(30-20-23)31-24-7-5-6-22(18-24)27(34)33-16-12-25(13-17-33)32-14-3-2-4-15-32;1-32-21-9-7-16(8-10-21)19-13-26-24(27-14-19)28-20-6-2-4-17(12-20)23(31)29-11-3-5-18(15-29)22(25)30/h5-11,18-20,25H,2-4,12-17H2,1H3,(H,29,30,31);2,4,6-10,12-14,18H,3,5,11,15H2,1H3,(H2,25,30)(H,26,27,28)
InChIKeyFZGZZHZBEUCCFY-UHFFFAOYSA-N
MW903.10 g/mol
LogP8.22
Rot. Bonds12

About 1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 87284901) has the molecular formula C52H58N10O5 and a molecular weight of 903.10 g/mol. Its IUPAC name is 1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID87284901
Molecular FormulaC52H58N10O5
Molecular Weight903.10 g/mol
Exact Mass902.46
IUPAC Name1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(Nc3cccc(C(=O)N4CCC(N5CCCCC5)CC4)c3)nc2)cc1.COc1ccc(-c2cnc(Nc3cccc(C(=O)N4CCCC(C(N)=O)C4)c3)nc2)cc1
InChIInChI=1S/C28H33N5O2.C24H25N5O3/c1-35-26-10-8-21(9-11-26)23-19-29-28(30-20-23)31-24-7-5-6-22(18-24)27(34)33-16-12-25(13-17-33)32-14-3-2-4-15-32;1-32-21-9-7-16(8-10-21)19-13-26-24(27-14-19)28-20-6-2-4-17(12-20)23(31)29-11-3-5-18(15-29)22(25)30/h5-11,18-20,25H,2-4,12-17H2,1H3,(H,29,30,31);2,4,6-10,12-14,18H,3,5,11,15H2,1H3,(H2,25,30)(H,26,27,28)
InChIKeyFZGZZHZBEUCCFY-UHFFFAOYSA-N
XLogP8.22
TPSA181.03 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.10
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of 1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 87284901) is 1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for 1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for 1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is COc1ccc(-c2cnc(Nc3cccc(C(=O)N4CCC(N5CCCCC5)CC4)c3)nc2)cc1.COc1ccc(-c2cnc(Nc3cccc(C(=O)N4CCCC(C(N)=O)C4)c3)nc2)cc1.
What is the InChIKey of 1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is FZGZZHZBEUCCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2.C24H25N5O3/c1-35-26-10-8-21(9-11-26)23-19-29-28(30-20-23)31-24-7-5-6-22(18-24)27(34)33-16-12-25(13-17-33)32-14-3-2-4-15-32;1-32-21-9-7-16(8-10-21)19-13-26-24(27-14-19)28-20-6-2-4-17(12-20)23(31)29-11-3-5-18(15-29)22(25)30/h5-11,18-20,25H,2-4,12-17H2,1H3,(H,29,30,31);2,4,6-10,12-14,18H,3,5,11,15H2,1H3,(H2,25,30)(H,26,27,28).
What are the key properties of 1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 903.10 g/mol, XLogP of 8.22, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzoyl]piperidine-3-carboxamide;[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 87284901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).