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

C35H45ClN8O3 — CID 155696326

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

N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155696326) has the molecular formula C35H45ClN8O3 and a molecular weight of 661.25 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155696326
• Molecular Formula: C35H45ClN8O3
• Molecular Weight: 661.25 g/mol
• Exact Mass: 660.33
• IUPAC Name: N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(Cl)c3)ncn2)c(OC)cc1N1CCC(N2CCC(N(C)C)CC2)CC1
• InChI: InChI=1S/C35H45ClN8O3/c1-5-35(45)40-28-20-29(39-33-22-34(38-23-37-33)44-30(13-18-47-44)24-7-6-8-25(36)19-24)32(46-4)21-31(28)43-16-11-27(12-17-43)42-14-9-26(10-15-42)41(2)3/h5-8,19-23,26-27,30H,1,9-18H2,2-4H3,(H,40,45)(H,37,38,39)/t30-/m1/s1
• InChIKey: DMLZCYYJWBUIOX-SSEXGKCCSA-N
• XLogP: 5.88
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.25
LogP ≤ 5	5.88
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-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 155696326) is N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(Cl)c3)ncn2)c(OC)cc1N1CCC(N2CCC(N(C)C)CC2)CC1.

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

The InChIKey is DMLZCYYJWBUIOX-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H45ClN8O3/c1-5-35(45)40-28-20-29(39-33-22-34(38-23-37-33)44-30(13-18-47-44)24-7-6-8-25(36)19-24)32(46-4)21-31(28)43-16-11-27(12-17-43)42-14-9-26(10-15-42)41(2)3/h5-8,19-23,26-27,30H,1,9-18H2,2-4H3,(H,40,45)(H,37,38,39)/t30-/m1/s1.

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

N-[5-[[6-[(3R)-3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 661.25 g/mol, XLogP of 5.88, 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-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155696326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).