[4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone

C24H27N5O4S — CID 56662997

IUPAC[4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)c1cnc(NC2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc1N
InChIInChI=1S/C24H27N5O4S/c1-33-21-10-6-5-9-19(21)22(30)20-15-26-24(28-23(20)25)27-18-11-13-29(14-12-18)34(31,32)16-17-7-3-2-4-8-17/h2-10,15,18H,11-14,16H2,1H3,(H3,25,26,27,28)
InChIKeyYXLXURJWVYAMTN-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.70
Rot. Bonds8

About [4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone

[4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone (PubChem CID 56662997) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is [4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone
PubChem CID56662997
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name[4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)c1cnc(NC2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc1N
InChIInChI=1S/C24H27N5O4S/c1-33-21-10-6-5-9-19(21)22(30)20-15-26-24(28-23(20)25)27-18-11-13-29(14-12-18)34(31,32)16-17-7-3-2-4-8-17/h2-10,15,18H,11-14,16H2,1H3,(H3,25,26,27,28)
InChIKeyYXLXURJWVYAMTN-UHFFFAOYSA-N
XLogP2.70
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)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 [4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone (CID 56662997) is [4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)c1cnc(NC2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc1N.
What is the InChIKey of [4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
The InChIKey is YXLXURJWVYAMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-33-21-10-6-5-9-19(21)22(30)20-15-26-24(28-23(20)25)27-18-11-13-29(14-12-18)34(31,32)16-17-7-3-2-4-8-17/h2-10,15,18H,11-14,16H2,1H3,(H3,25,26,27,28).
What are the key properties of [4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone?
[4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone has a molecular weight of 481.58 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(1-benzylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 56662997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).