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

C37H46ClFN8O3 — CID 155136967

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

N-[5-[[6-[(3R)-3-(3-chloro-4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopentylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155136967) has the molecular formula C37H46ClFN8O3 and a molecular weight of 705.28 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(3-chloro-4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopentylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3R)-3-(3-chloro-4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopentylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155136967
• Molecular Formula: C37H46ClFN8O3
• Molecular Weight: 705.28 g/mol
• Exact Mass: 704.34
• IUPAC Name: N-[5-[[6-[(3R)-3-(3-chloro-4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopentylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(F)c(Cl)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CCCC3)CC2)CC1
• InChI: InChI=1S/C37H46ClFN8O3/c1-3-37(48)43-30-21-31(42-35-23-36(41-24-40-35)47-32(12-19-50-47)25-8-9-29(39)28(38)20-25)34(49-2)22-33(30)46-13-10-27(11-14-46)45-17-15-44(16-18-45)26-6-4-5-7-26/h3,8-9,20-24,26-27,32H,1,4-7,10-19H2,2H3,(H,43,48)(H,40,41,42)/t32-/m1/s1
• InChIKey: UFHYOMSATWJGOM-JGCGQSQUSA-N
• XLogP: 6.56
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.28
LogP ≤ 5	6.56
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-[5-[[6-[(3R)-3-(3-chloro-4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopentylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3R)-3-(3-chloro-4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopentylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 155136967) is N-[5-[[6-[(3R)-3-(3-chloro-4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopentylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[(3R)-3-(3-chloro-4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopentylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(F)c(Cl)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CCCC3)CC2)CC1.

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

The InChIKey is UFHYOMSATWJGOM-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H46ClFN8O3/c1-3-37(48)43-30-21-31(42-35-23-36(41-24-40-35)47-32(12-19-50-47)25-8-9-29(39)28(38)20-25)34(49-2)22-33(30)46-13-10-27(11-14-46)45-17-15-44(16-18-45)26-6-4-5-7-26/h3,8-9,20-24,26-27,32H,1,4-7,10-19H2,2H3,(H,43,48)(H,40,41,42)/t32-/m1/s1.

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

N-[5-[[6-[(3R)-3-(3-chloro-4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopentylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 705.28 g/mol, XLogP of 6.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[(3R)-3-(3-chloro-4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopentylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155136967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).