N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C41H48N8O3 — CID 166109985

About N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 166109985) has the molecular formula C41H48N8O3 and a molecular weight of 700.89 g/mol. Its IUPAC name is N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 166109985
• Molecular Formula: C41H48N8O3
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.38
• IUPAC Name: N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(-c4ccccc4)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)CC2)CC1
• InChI: InChI=1S/C41H48N8O3/c1-3-41(50)45-34-25-35(38(51-2)26-37(34)48-17-14-33(15-18-48)47-21-19-46(20-22-47)32-12-13-32)44-39-27-40(43-28-42-39)49-36(16-23-52-49)31-11-7-10-30(24-31)29-8-5-4-6-9-29/h3-11,24-28,32-33,36H,1,12-23H2,2H3,(H,45,50)(H,42,43,44)/t36-/m1/s1
• InChIKey: VBCCDQAQPWDKPG-PSXMRANNSA-N
• XLogP: 6.65
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 166109985) is N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(-c4ccccc4)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)CC2)CC1.

What is the InChIKey of N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is VBCCDQAQPWDKPG-PSXMRANNSA-N. The full InChI is InChI=1S/C41H48N8O3/c1-3-41(50)45-34-25-35(38(51-2)26-37(34)48-17-14-33(15-18-48)47-21-19-46(20-22-47)32-12-13-32)44-39-27-40(43-28-42-39)49-36(16-23-52-49)31-11-7-10-30(24-31)29-8-5-4-6-9-29/h3-11,24-28,32-33,36H,1,12-23H2,2H3,(H,45,50)(H,42,43,44)/t36-/m1/s1.

What are the key properties of N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 700.89 g/mol, XLogP of 6.65, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 166109985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).