azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone

C29H33N5O2 — CID 86596659

IUPACazepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone
SMILESC#Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)ccc1C(=O)N1CCCCCC1
InChIInChI=1S/C29H33N5O2/c1-3-21-19-22(11-12-24(21)29(35)34-15-6-4-5-7-16-34)32-28-27-25(30-20-31-28)9-8-10-26(27)36-23-13-17-33(2)18-14-23/h1,8-12,19-20,23H,4-7,13-18H2,2H3,(H,30,31,32)
InChIKeyFWPRXWUYGAXGKH-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.84
Rot. Bonds5

About azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone

azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone (PubChem CID 86596659) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone
PubChem CID86596659
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Nameazepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone
SMILESC#Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)ccc1C(=O)N1CCCCCC1
InChIInChI=1S/C29H33N5O2/c1-3-21-19-22(11-12-24(21)29(35)34-15-6-4-5-7-16-34)32-28-27-25(30-20-31-28)9-8-10-26(27)36-23-13-17-33(2)18-14-23/h1,8-12,19-20,23H,4-7,13-18H2,2H3,(H,30,31,32)
InChIKeyFWPRXWUYGAXGKH-UHFFFAOYSA-N
XLogP4.84
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone
CID 10196209
azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride
CID 68889068
2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid
CID 91317630
N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68883097
N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68888245
2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride
CID 69456392
N-(1-benzylindol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride
CID 68882984
(2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide
CID 68956033
N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68884740
2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine;hydrochloride
CID 68885466
N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68949792
(2R)-2-[4-[3-chloro-4-(piperidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide
CID 16665406

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone?
The IUPAC name of azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone (CID 86596659) is azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone?
The canonical SMILES for azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone is C#Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)ccc1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone?
The InChIKey is FWPRXWUYGAXGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-3-21-19-22(11-12-24(21)29(35)34-15-6-4-5-7-16-34)32-28-27-25(30-20-31-28)9-8-10-26(27)36-23-13-17-33(2)18-14-23/h1,8-12,19-20,23H,4-7,13-18H2,2H3,(H,30,31,32).
What are the key properties of azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone?
azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone has a molecular weight of 483.62 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone is sourced from PubChem (CID 86596659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).