CID 174035944

C31H31B3FN7O5 — CID 174035944

IUPAC—
SMILES[B]C([B])([B])Oc1cc2ncnc(Nc3ccc(Oc4ccn(C(=O)NC(C)(C)C)n4)cc3F)c2cc1OC1CCN(C(=O)C=C)CC1
InChIInChI=1S/C31H31B3FN7O5/c1-5-27(43)41-11-8-18(9-12-41)45-24-15-20-23(16-25(24)47-31(32,33)34)36-17-37-28(20)38-22-7-6-19(14-21(22)35)46-26-10-13-42(40-26)29(44)39-30(2,3)4/h5-7,10,13-18H,1,8-9,11-12H2,2-4H3,(H,39,44)(H,36,37,38)
InChIKeyLTKKPKNTKYLRRI-UHFFFAOYSA-N
MW633.07 g/mol
LogP3.91
Rot. Bonds9

About CID 174035944

CID 174035944 (PubChem CID 174035944) has the molecular formula C31H31B3FN7O5 and a molecular weight of 633.07 g/mol.

Molecular Properties

Compound NameCID 174035944
PubChem CID174035944
Molecular FormulaC31H31B3FN7O5
Molecular Weight633.07 g/mol
Exact Mass633.26
IUPAC Name—
SMILES[B]C([B])([B])Oc1cc2ncnc(Nc3ccc(Oc4ccn(C(=O)NC(C)(C)C)n4)cc3F)c2cc1OC1CCN(C(=O)C=C)CC1
InChIInChI=1S/C31H31B3FN7O5/c1-5-27(43)41-11-8-18(9-12-41)45-24-15-20-23(16-25(24)47-31(32,33)34)36-17-37-28(20)38-22-7-6-19(14-21(22)35)46-26-10-13-42(40-26)29(44)39-30(2,3)4/h5-7,10,13-18H,1,8-9,11-12H2,2-4H3,(H,39,44)(H,36,37,38)
InChIKeyLTKKPKNTKYLRRI-UHFFFAOYSA-N
XLogP3.91
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.07
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

CID 157047055
CID 157047055
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
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
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
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-[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
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-(3-chloro-5-fluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 168968356
1-[4-[[4-[2-fluoro-4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-4-pyridinyl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 172526402
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-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761

Frequently Asked Questions

What is the IUPAC name of CID 174035944?
The IUPAC name of CID 174035944 (CID 174035944) is not available.
What is the SMILES notation for CID 174035944?
The canonical SMILES for CID 174035944 is [B]C([B])([B])Oc1cc2ncnc(Nc3ccc(Oc4ccn(C(=O)NC(C)(C)C)n4)cc3F)c2cc1OC1CCN(C(=O)C=C)CC1.
What is the InChIKey of CID 174035944?
The InChIKey is LTKKPKNTKYLRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31B3FN7O5/c1-5-27(43)41-11-8-18(9-12-41)45-24-15-20-23(16-25(24)47-31(32,33)34)36-17-37-28(20)38-22-7-6-19(14-21(22)35)46-26-10-13-42(40-26)29(44)39-30(2,3)4/h5-7,10,13-18H,1,8-9,11-12H2,2-4H3,(H,39,44)(H,36,37,38).
What are the key properties of CID 174035944?
CID 174035944 has a molecular weight of 633.07 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174035944 is sourced from PubChem (CID 174035944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).