N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C28H35N7O3 — CID 162761944

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 162761944) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 162761944
• Molecular Formula: C28H35N7O3
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.28
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(N3OCC[C@@H]3c3ccccc3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H35N7O3/c1-6-27(36)30-21-18-22(25(37-5)19-24(21)34(4)16-15-33(2)3)31-28-29-14-12-26(32-28)35-23(13-17-38-35)20-10-8-7-9-11-20/h6-12,14,18-19,23H,1,13,15-17H2,2-5H3,(H,30,36)(H,29,31,32)/t23-/m1/s1
• InChIKey: ILNXEYDEDKSJIH-HSZRJFAPSA-N
• XLogP: 4.23
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 162761944) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(N3OCC[C@@H]3c3ccccc3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is ILNXEYDEDKSJIH-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-6-27(36)30-21-18-22(25(37-5)19-24(21)34(4)16-15-33(2)3)31-28-29-14-12-26(32-28)35-23(13-17-38-35)20-10-8-7-9-11-20/h6-12,14,18-19,23H,1,13,15-17H2,2-5H3,(H,30,36)(H,29,31,32)/t23-/m1/s1.

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 517.63 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162761944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).