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

C36H44ClFN8O3 — CID 155695894

About N-[5-[[6-[(3R)-3-(3-chloro-4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[4-(cyclopropylmethyl)piperazin-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-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155695894) has the molecular formula C36H44ClFN8O3 and a molecular weight of 691.25 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-(cyclopropylmethyl)piperazin-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-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155695894
• Molecular Formula: C36H44ClFN8O3
• Molecular Weight: 691.25 g/mol
• Exact Mass: 690.32
• IUPAC Name: N-[5-[[6-[(3R)-3-(3-chloro-4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[4-(cyclopropylmethyl)piperazin-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(CC3CC3)CC2)CC1
• InChI: InChI=1S/C36H44ClFN8O3/c1-3-36(47)42-29-19-30(41-34-21-35(40-23-39-34)46-31(10-17-49-46)25-6-7-28(38)27(37)18-25)33(48-2)20-32(29)45-11-8-26(9-12-45)44-15-13-43(14-16-44)22-24-4-5-24/h3,6-7,18-21,23-24,26,31H,1,4-5,8-17,22H2,2H3,(H,42,47)(H,39,40,41)/t31-/m1/s1
• InChIKey: XOBJQCZCXABQLK-WJOKGBTCSA-N
• XLogP: 6.03
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.25
LogP ≤ 5	6.03
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-(cyclopropylmethyl)piperazin-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-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 155695894) is N-[5-[[6-[(3R)-3-(3-chloro-4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[4-(cyclopropylmethyl)piperazin-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-(cyclopropylmethyl)piperazin-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-(cyclopropylmethyl)piperazin-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(CC3CC3)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-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is XOBJQCZCXABQLK-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H44ClFN8O3/c1-3-36(47)42-29-19-30(41-34-21-35(40-23-39-34)46-31(10-17-49-46)25-6-7-28(38)27(37)18-25)33(48-2)20-32(29)45-11-8-26(9-12-45)44-15-13-43(14-16-44)22-24-4-5-24/h3,6-7,18-21,23-24,26,31H,1,4-5,8-17,22H2,2H3,(H,42,47)(H,39,40,41)/t31-/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-(cyclopropylmethyl)piperazin-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-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 691.25 g/mol, XLogP of 6.03, 11 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-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155695894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).