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

C36H44F2N8O3 — CID 155695866

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

N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155695866) has the molecular formula C36H44F2N8O3 and a molecular weight of 674.80 g/mol. Its IUPAC name is N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155695866
• Molecular Formula: C36H44F2N8O3
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.35
• IUPAC Name: N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)ccc3F)ncn2)c(OC)cc1N1CCC(N2CCN(C3CCC3)CC2)CC1
• InChI: InChI=1S/C36H44F2N8O3/c1-3-36(47)42-29-20-30(41-34-22-35(40-23-39-34)46-31(11-18-49-46)27-19-24(37)7-8-28(27)38)33(48-2)21-32(29)45-12-9-26(10-13-45)44-16-14-43(15-17-44)25-5-4-6-25/h3,7-8,19-23,25-26,31H,1,4-6,9-18H2,2H3,(H,42,47)(H,39,40,41)/t31-/m1/s1
• InChIKey: GSYGCVUQECARJP-WJOKGBTCSA-N
• XLogP: 5.65
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	5.65
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-cyclobutylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155695866) is N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)ccc3F)ncn2)c(OC)cc1N1CCC(N2CCN(C3CCC3)CC2)CC1.

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

The InChIKey is GSYGCVUQECARJP-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H44F2N8O3/c1-3-36(47)42-29-20-30(41-34-22-35(40-23-39-34)46-31(11-18-49-46)27-19-24(37)7-8-28(27)38)33(48-2)21-32(29)45-12-9-26(10-13-45)44-16-14-43(15-17-44)25-5-4-6-25/h3,7-8,19-23,25-26,31H,1,4-6,9-18H2,2H3,(H,42,47)(H,39,40,41)/t31-/m1/s1.

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

N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 674.80 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155695866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).