(2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone

About (2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone

(2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone (PubChem CID 11422320) has the molecular formula C37H48N6O4 and a molecular weight of 640.83 g/mol. Its IUPAC name is (2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name	(2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone
PubChem CID	11422320
Molecular Formula	C37H48N6O4
Molecular Weight	640.83 g/mol
Exact Mass	640.37
IUPAC Name	(2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone
SMILES	Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc([C@H](O)C(=O)N4CCOCC4)cc3)CC2)CC1
InChI	InChI=1S/C37H48N6O4/c1-27-33(28(2)39-26-38-27)35(45)40-19-15-37(3,16-20-40)42-17-13-32(14-18-42)43(25-29-7-5-4-6-8-29)31-11-9-30(10-12-31)34(44)36(46)41-21-23-47-24-22-41/h4-12,26,32,34,44H,13-25H2,1-3H3/t34-/m0/s1
InChIKey	SUKHVRYDUJCYCK-UMSFTDKQSA-N
XLogP	4.15
TPSA	102.34 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone?

The IUPAC name of (2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone (CID 11422320) is (2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone.

What is the SMILES notation for (2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone?

The canonical SMILES for (2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc([C@H](O)C(=O)N4CCOCC4)cc3)CC2)CC1.

What is the InChIKey of (2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone?

The InChIKey is SUKHVRYDUJCYCK-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H48N6O4/c1-27-33(28(2)39-26-38-27)35(45)40-19-15-37(3,16-20-40)42-17-13-32(14-18-42)43(25-29-7-5-4-6-8-29)31-11-9-30(10-12-31)34(44)36(46)41-21-23-47-24-22-41/h4-12,26,32,34,44H,13-25H2,1-3H3/t34-/m0/s1.

What are the key properties of (2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone?

(2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone has a molecular weight of 640.83 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone is sourced from PubChem (CID 11422320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).