N-[5-[[6-[3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

C36H45N9O3 — CID 175207747

About N-[5-[[6-[3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 175207747) has the molecular formula C36H45N9O3 and a molecular weight of 651.82 g/mol. Its IUPAC name is N-[5-[[6-[3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 175207747
• Molecular Formula: C36H45N9O3
• Molecular Weight: 651.82 g/mol
• Exact Mass: 651.36
• IUPAC Name: N-[5-[[6-[3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(C#N)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C(C)C)CC2)CC1
• InChI: InChI=1S/C36H45N9O3/c1-5-36(46)41-29-20-30(33(47-4)21-32(29)44-12-9-28(10-13-44)43-16-14-42(15-17-43)25(2)3)40-34-22-35(39-24-38-34)45-31(11-18-48-45)27-8-6-7-26(19-27)23-37/h5-8,19-22,24-25,28,31H,1,9-18H2,2-4H3,(H,41,46)(H,38,39,40)
• InChIKey: ROAGACKWPBWGGL-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 122.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.82
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[[6-[3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 175207747) is N-[5-[[6-[3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(C#N)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C(C)C)CC2)CC1.

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

The InChIKey is ROAGACKWPBWGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N9O3/c1-5-36(46)41-29-20-30(33(47-4)21-32(29)44-12-9-28(10-13-44)43-16-14-42(15-17-43)25(2)3)40-34-22-35(39-24-38-34)45-31(11-18-48-45)27-8-6-7-26(19-27)23-37/h5-8,19-22,24-25,28,31H,1,9-18H2,2-4H3,(H,41,46)(H,38,39,40).

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

N-[5-[[6-[3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 651.82 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175207747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).