1-[4-[[4-[2-fluoro-4-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C33H35F2N7O4 — CID 172526430

About 1-[4-[[4-[2-fluoro-4-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-[2-fluoro-4-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 172526430) has the molecular formula C33H35F2N7O4 and a molecular weight of 631.68 g/mol. Its IUPAC name is 1-[4-[[4-[2-fluoro-4-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[2-fluoro-4-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 172526430
• Molecular Formula: C33H35F2N7O4
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.27
• IUPAC Name: 1-[4-[[4-[2-fluoro-4-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6C[C@H](F)[C@H](OC)C6)c5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C33H35F2N7O4/c1-4-32(43)41-11-8-20(9-12-41)39-28-15-23-27(16-29(28)44-2)37-19-38-33(23)40-26-6-5-21(13-24(26)34)46-22-7-10-36-31(14-22)42-17-25(35)30(18-42)45-3/h4-7,10,13-16,19-20,25,30,39H,1,8-9,11-12,17-18H2,2-3H3,(H,37,38,40)/t25-,30+/m0/s1
• InChIKey: YEOVXCUEFVFEHC-SETSBSEESA-N
• XLogP: 5.47
• TPSA: 113.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	5.47
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-[[4-[2-fluoro-4-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[2-fluoro-4-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 172526430) is 1-[4-[[4-[2-fluoro-4-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-[2-fluoro-4-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-[2-fluoro-4-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6C[C@H](F)[C@H](OC)C6)c5)cc4F)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[[4-[2-fluoro-4-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is YEOVXCUEFVFEHC-SETSBSEESA-N. The full InChI is InChI=1S/C33H35F2N7O4/c1-4-32(43)41-11-8-20(9-12-41)39-28-15-23-27(16-29(28)44-2)37-19-38-33(23)40-26-6-5-21(13-24(26)34)46-22-7-10-36-31(14-22)42-17-25(35)30(18-42)45-3/h4-7,10,13-16,19-20,25,30,39H,1,8-9,11-12,17-18H2,2-3H3,(H,37,38,40)/t25-,30+/m0/s1.

What are the key properties of 1-[4-[[4-[2-fluoro-4-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[4-[2-fluoro-4-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 631.68 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-fluoro-4-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172526430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).