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

About 1-[4-[[4-[2-fluoro-4-[[2-[(3R)-3-hydroxypiperidin-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-[(3R)-3-hydroxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164870170) has the molecular formula C33H36FN7O4 and a molecular weight of 613.69 g/mol. Its IUPAC name is 1-[4-[[4-[2-fluoro-4-[[2-[(3R)-3-hydroxypiperidin-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-[(3R)-3-hydroxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID	164870170
Molecular Formula	C33H36FN7O4
Molecular Weight	613.69 g/mol
Exact Mass	613.28
IUPAC Name	1-[4-[[4-[2-fluoro-4-[[2-[(3R)-3-hydroxypiperidin-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(N6CCC[C@@H](O)C6)c5)cc4F)ncnc3cc2OC)CC1
InChI	InChI=1S/C33H36FN7O4/c1-3-32(43)40-13-9-21(10-14-40)38-29-17-25-28(18-30(29)44-2)36-20-37-33(25)39-27-7-6-23(15-26(27)34)45-24-8-11-35-31(16-24)41-12-4-5-22(42)19-41/h3,6-8,11,15-18,20-22,38,42H,1,4-5,9-10,12-14,19H2,2H3,(H,36,37,39)/t22-/m1/s1
InChIKey	BOQMASCWJIZXFK-JOCHJYFZSA-N
XLogP	5.26
TPSA	124.97 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-fluoro-4-[[2-[(3R)-3-hydroxypiperidin-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-[(3R)-3-hydroxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164870170) is 1-[4-[[4-[2-fluoro-4-[[2-[(3R)-3-hydroxypiperidin-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-[(3R)-3-hydroxypiperidin-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-[(3R)-3-hydroxypiperidin-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(N6CCC[C@@H](O)C6)c5)cc4F)ncnc3cc2OC)CC1.

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

The InChIKey is BOQMASCWJIZXFK-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H36FN7O4/c1-3-32(43)40-13-9-21(10-14-40)38-29-17-25-28(18-30(29)44-2)36-20-37-33(25)39-27-7-6-23(15-26(27)34)45-24-8-11-35-31(16-24)41-12-4-5-22(42)19-41/h3,6-8,11,15-18,20-22,38,42H,1,4-5,9-10,12-14,19H2,2H3,(H,36,37,39)/t22-/m1/s1.

What are the key properties of 1-[4-[[4-[2-fluoro-4-[[2-[(3R)-3-hydroxypiperidin-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-[(3R)-3-hydroxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 613.69 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-fluoro-4-[[2-[(3R)-3-hydroxypiperidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164870170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).