1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone

C25H27N5O3 — CID 56666479

IUPAC1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone
SMILESCOc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Cc3ccccc3)CC2)nc1N
InChIInChI=1S/C25H27N5O3/c1-33-21-10-6-5-9-19(21)23(32)20-16-27-25(29-24(20)26)28-18-11-13-30(14-12-18)22(31)15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H3,26,27,28,29)
InChIKeyUBHDIMYWOYBHOB-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.94
Rot. Bonds7

About 1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone

1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone (PubChem CID 56666479) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone
PubChem CID56666479
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone
SMILESCOc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Cc3ccccc3)CC2)nc1N
InChIInChI=1S/C25H27N5O3/c1-33-21-10-6-5-9-19(21)23(32)20-16-27-25(29-24(20)26)28-18-11-13-30(14-12-18)22(31)15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H3,26,27,28,29)
InChIKeyUBHDIMYWOYBHOB-UHFFFAOYSA-N
XLogP2.94
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone 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-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone (CID 56666479) is 1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone is COc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Cc3ccccc3)CC2)nc1N.
What is the InChIKey of 1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone?
The InChIKey is UBHDIMYWOYBHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-33-21-10-6-5-9-19(21)23(32)20-16-27-25(29-24(20)26)28-18-11-13-30(14-12-18)22(31)15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H3,26,27,28,29).
What are the key properties of 1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone?
1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone has a molecular weight of 445.52 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 56666479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).