CID 157047055

C30H23B3FN7O5 — CID 157047055

IUPAC—
SMILES[B]C([B])([B])Oc1ccc(-n2ccc(Oc3ccc(Nc4ncnc5cc(OC)c(OC6CN(C(=O)C=C)C6)cc45)c(F)c3)n2)cn1
InChIInChI=1S/C30H23B3FN7O5/c1-3-28(42)40-14-19(15-40)44-25-11-20-23(12-24(25)43-2)36-16-37-29(20)38-22-6-5-18(10-21(22)34)45-27-8-9-41(39-27)17-4-7-26(35-13-17)46-30(31,32)33/h3-13,16,19H,1,14-15H2,2H3,(H,36,37,38)
InChIKeyWKZPXWFCPUFWJM-UHFFFAOYSA-N
MW612.99 g/mol
LogP3.17
Rot. Bonds11

About CID 157047055

CID 157047055 (PubChem CID 157047055) has the molecular formula C30H23B3FN7O5 and a molecular weight of 612.99 g/mol.

Molecular Properties

Compound NameCID 157047055
PubChem CID157047055
Molecular FormulaC30H23B3FN7O5
Molecular Weight612.99 g/mol
Exact Mass613.20
IUPAC Name—
SMILES[B]C([B])([B])Oc1ccc(-n2ccc(Oc3ccc(Nc4ncnc5cc(OC)c(OC6CN(C(=O)C=C)C6)cc45)c(F)c3)n2)cn1
InChIInChI=1S/C30H23B3FN7O5/c1-3-28(42)40-14-19(15-40)44-25-11-20-23(12-24(25)43-2)36-16-37-29(20)38-22-6-5-18(10-21(22)34)45-27-8-9-41(39-27)17-4-7-26(35-13-17)46-30(31,32)33/h3-13,16,19H,1,14-15H2,2H3,(H,36,37,38)
InChIKeyWKZPXWFCPUFWJM-UHFFFAOYSA-N
XLogP3.17
TPSA125.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.99
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[4-[1-(4,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 157046906
5-[3-[3-fluoro-4-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]pyrazine-2-carbonitrile
CID 166849939
1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 172526414
1-[4-[[4-[4-[1-(5,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 172526370
CID 174035944
CID 174035944
1-[4-[[7-ethoxy-4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 172526426
5-[3-[3-fluoro-4-[[7-methoxy-6-[(1-prop-2-enoylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]pyrazol-1-yl]-2-methylpyridine-3-carbonitrile
CID 164870237
1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 157047111
1-[4-[4-[4-[[2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 164870295
tert-butyl 3-[4-[3-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carboxylate
CID 157047086
1-[3-[7-methoxy-4-[(1-methylindazol-7-yl)amino]quinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 155242975
1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 155242989

Frequently Asked Questions

What is the IUPAC name of CID 157047055?
The IUPAC name of CID 157047055 (CID 157047055) is not available.
What is the SMILES notation for CID 157047055?
The canonical SMILES for CID 157047055 is [B]C([B])([B])Oc1ccc(-n2ccc(Oc3ccc(Nc4ncnc5cc(OC)c(OC6CN(C(=O)C=C)C6)cc45)c(F)c3)n2)cn1.
What is the InChIKey of CID 157047055?
The InChIKey is WKZPXWFCPUFWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23B3FN7O5/c1-3-28(42)40-14-19(15-40)44-25-11-20-23(12-24(25)43-2)36-16-37-29(20)38-22-6-5-18(10-21(22)34)45-27-8-9-41(39-27)17-4-7-26(35-13-17)46-30(31,32)33/h3-13,16,19H,1,14-15H2,2H3,(H,36,37,38).
What are the key properties of CID 157047055?
CID 157047055 has a molecular weight of 612.99 g/mol, XLogP of 3.17, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157047055 is sourced from PubChem (CID 157047055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).