N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C35H41N9O4 — CID 155696147

About N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155696147) has the molecular formula C35H41N9O4 and a molecular weight of 651.77 g/mol. Its IUPAC name is N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155696147
• Molecular Formula: C35H41N9O4
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.33
• IUPAC Name: N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(C#N)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C(C)=O)CC2)CC1
• InChI: InChI=1S/C35H41N9O4/c1-4-35(46)40-28-19-29(32(47-3)20-31(28)43-11-8-27(9-12-43)42-15-13-41(14-16-42)24(2)45)39-33-21-34(38-23-37-33)44-30(10-17-48-44)26-7-5-6-25(18-26)22-36/h4-7,18-21,23,27,30H,1,8-17H2,2-3H3,(H,40,46)(H,37,38,39)/t30-/m1/s1
• InChIKey: ALTNVWZFSBTMGU-SSEXGKCCSA-N
• XLogP: 4.24
• TPSA: 139.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	4.24
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-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155696147) is N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

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

What is the InChIKey of N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is ALTNVWZFSBTMGU-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H41N9O4/c1-4-35(46)40-28-19-29(32(47-3)20-31(28)43-11-8-27(9-12-43)42-15-13-41(14-16-42)24(2)45)39-33-21-34(38-23-37-33)44-30(10-17-48-44)26-7-5-6-25(18-26)22-36/h4-7,18-21,23,27,30H,1,8-17H2,2-3H3,(H,40,46)(H,37,38,39)/t30-/m1/s1.

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

N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 651.77 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155696147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).