N-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C36H44N8O4 — CID 153406330

About N-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 153406330) has the molecular formula C36H44N8O4 and a molecular weight of 652.80 g/mol. Its IUPAC name is N-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 153406330
• Molecular Formula: C36H44N8O4
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.35
• IUPAC Name: N-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2C2=CCOCC2)c1
• InChI: InChI=1S/C36H44N8O4/c1-4-33(45)38-27-6-5-7-28(23-27)39-34-30(25-12-20-48-21-13-25)24-37-36(41-34)40-31-9-8-26(22-32(31)47-3)35(46)44-14-10-29(11-15-44)43-18-16-42(2)17-19-43/h4-9,12,22-24,29H,1,10-11,13-21H2,2-3H3,(H,38,45)(H2,37,39,40,41)
• InChIKey: YDOZYZFRSYENIN-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 124.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
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-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 153406330) is N-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2C2=CCOCC2)c1.

What is the InChIKey of N-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is YDOZYZFRSYENIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N8O4/c1-4-33(45)38-27-6-5-7-28(23-27)39-34-30(25-12-20-48-21-13-25)24-37-36(41-34)40-31-9-8-26(22-32(31)47-3)35(46)44-14-10-29(11-15-44)43-18-16-42(2)17-19-43/h4-9,12,22-24,29H,1,10-11,13-21H2,2-3H3,(H,38,45)(H2,37,39,40,41).

What are the key properties of N-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 652.80 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 153406330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).