N-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

C34H44N8O3 — CID 155696216

About N-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 155696216) has the molecular formula C34H44N8O3 and a molecular weight of 612.78 g/mol. Its IUPAC name is N-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 155696216
• Molecular Formula: C34H44N8O3
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.35
• IUPAC Name: N-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3Cc3ccccc3)ncn2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C34H44N8O3/c1-4-34(43)38-28-21-29(31(44-3)22-30(28)41-13-10-26(11-14-41)40-17-15-39(2)16-18-40)37-32-23-33(36-24-35-32)42-27(12-19-45-42)20-25-8-6-5-7-9-25/h4-9,21-24,26-27H,1,10-20H2,2-3H3,(H,38,43)(H,35,36,37)/t27-/m1/s1
• InChIKey: APCNMAYJHZCBAP-HHHXNRCGSA-N
• XLogP: 4.32
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	4.32
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-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 155696216) is N-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3Cc3ccccc3)ncn2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of N-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is APCNMAYJHZCBAP-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H44N8O3/c1-4-34(43)38-28-21-29(31(44-3)22-30(28)41-13-10-26(11-14-41)40-17-15-39(2)16-18-40)37-32-23-33(36-24-35-32)42-27(12-19-45-42)20-25-8-6-5-7-9-25/h4-9,21-24,26-27H,1,10-20H2,2-3H3,(H,38,43)(H,35,36,37)/t27-/m1/s1.

What are the key properties of N-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

N-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 612.78 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[(3S)-3-benzyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155696216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).