1-[4-[[7-methoxy-4-[4-[[2-[(3R)-3-methoxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C34H39N7O4 — CID 164870179

About 1-[4-[[7-methoxy-4-[4-[[2-[(3R)-3-methoxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[7-methoxy-4-[4-[[2-[(3R)-3-methoxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164870179) has the molecular formula C34H39N7O4 and a molecular weight of 609.73 g/mol. Its IUPAC name is 1-[4-[[7-methoxy-4-[4-[[2-[(3R)-3-methoxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[7-methoxy-4-[4-[[2-[(3R)-3-methoxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164870179
• Molecular Formula: C34H39N7O4
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.31
• IUPAC Name: 1-[4-[[7-methoxy-4-[4-[[2-[(3R)-3-methoxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6CCC[C@@H](OC)C6)c5)cc4)ncnc3cc2OC)CC1
• InChI: InChI=1S/C34H39N7O4/c1-4-33(42)40-16-12-24(13-17-40)38-30-19-28-29(20-31(30)44-3)36-22-37-34(28)39-23-7-9-25(10-8-23)45-26-11-14-35-32(18-26)41-15-5-6-27(21-41)43-2/h4,7-11,14,18-20,22,24,27,38H,1,5-6,12-13,15-17,21H2,2-3H3,(H,36,37,39)/t27-/m1/s1
• InChIKey: JCESQPMHTLLCQS-HHHXNRCGSA-N
• XLogP: 5.77
• TPSA: 113.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	5.77
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 1-[4-[[7-methoxy-4-[4-[[2-[(3R)-3-methoxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[7-methoxy-4-[4-[[2-[(3R)-3-methoxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164870179) is 1-[4-[[7-methoxy-4-[4-[[2-[(3R)-3-methoxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[7-methoxy-4-[4-[[2-[(3R)-3-methoxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[7-methoxy-4-[4-[[2-[(3R)-3-methoxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6CCC[C@@H](OC)C6)c5)cc4)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[[7-methoxy-4-[4-[[2-[(3R)-3-methoxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is JCESQPMHTLLCQS-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H39N7O4/c1-4-33(42)40-16-12-24(13-17-40)38-30-19-28-29(20-31(30)44-3)36-22-37-34(28)39-23-7-9-25(10-8-23)45-26-11-14-35-32(18-26)41-15-5-6-27(21-41)43-2/h4,7-11,14,18-20,22,24,27,38H,1,5-6,12-13,15-17,21H2,2-3H3,(H,36,37,39)/t27-/m1/s1.

What are the key properties of 1-[4-[[7-methoxy-4-[4-[[2-[(3R)-3-methoxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[7-methoxy-4-[4-[[2-[(3R)-3-methoxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 609.73 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[7-methoxy-4-[4-[[2-[(3R)-3-methoxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164870179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).