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

C34H40ClFN8O4 — CID 155696225

About N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2-chloro-3-fluorophenyl)-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-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155696225) has the molecular formula C34H40ClFN8O4 and a molecular weight of 679.20 g/mol. Its IUPAC name is N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2-chloro-3-fluorophenyl)-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-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155696225
• Molecular Formula: C34H40ClFN8O4
• Molecular Weight: 679.20 g/mol
• Exact Mass: 678.28
• IUPAC Name: N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(F)c3Cl)ncn2)c(OC)cc1N1CCC(N2CCN(C(C)=O)CC2)CC1
• InChI: InChI=1S/C34H40ClFN8O4/c1-4-33(46)40-26-18-27(30(47-3)19-29(26)43-11-8-23(9-12-43)42-15-13-41(14-16-42)22(2)45)39-31-20-32(38-21-37-31)44-28(10-17-48-44)24-6-5-7-25(36)34(24)35/h4-7,18-21,23,28H,1,8-17H2,2-3H3,(H,40,46)(H,37,38,39)/t28-/m1/s1
• InChIKey: NFNGNENMFPDGIM-MUUNZHRXSA-N
• XLogP: 5.16
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.20
LogP ≤ 5	5.16
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-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2-chloro-3-fluorophenyl)-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-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155696225) is N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2-chloro-3-fluorophenyl)-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-(2-chloro-3-fluorophenyl)-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-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(F)c3Cl)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-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is NFNGNENMFPDGIM-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H40ClFN8O4/c1-4-33(46)40-26-18-27(30(47-3)19-29(26)43-11-8-23(9-12-43)42-15-13-41(14-16-42)22(2)45)39-31-20-32(38-21-37-31)44-28(10-17-48-44)24-6-5-7-25(36)34(24)35/h4-7,18-21,23,28H,1,8-17H2,2-3H3,(H,40,46)(H,37,38,39)/t28-/m1/s1.

What are the key properties of N-[2-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2-chloro-3-fluorophenyl)-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-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 679.20 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155696225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).