N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide

C26H29N7O2S — CID 54204365

IUPACN-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide
SMILESO=C(C=CCSCCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc4cn[nH]c4c3)c2c1
InChIInChI=1S/C26H29N7O2S/c34-25(3-1-13-36-14-2-8-33-9-11-35-12-10-33)30-20-6-7-23-22(15-20)26(28-18-27-23)31-21-5-4-19-17-29-32-24(19)16-21/h1,3-7,15-18H,2,8-14H2,(H,29,32)(H,30,34)(H,27,28,31)
InChIKeyPRLYQQPWSWFDIP-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.20
Rot. Bonds10

About N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide

N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide (PubChem CID 54204365) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide.

Molecular Properties

Compound NameN-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide
PubChem CID54204365
Molecular FormulaC26H29N7O2S
Molecular Weight503.63 g/mol
Exact Mass503.21
IUPAC NameN-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide
SMILESO=C(C=CCSCCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc4cn[nH]c4c3)c2c1
InChIInChI=1S/C26H29N7O2S/c34-25(3-1-13-36-14-2-8-33-9-11-35-12-10-33)30-20-6-7-23-22(15-20)26(28-18-27-23)31-21-5-4-19-17-29-32-24(19)16-21/h1,3-7,15-18H,2,8-14H2,(H,29,32)(H,30,34)(H,27,28,31)
InChIKeyPRLYQQPWSWFDIP-UHFFFAOYSA-N
XLogP4.20
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

[4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate
CID 54466362
(E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide
CID 15487008
3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate
CID 22122641
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 54292327
N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
CID 54008878
(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide
CID 130391215
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 57118656
N-(1H-indol-6-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 22030892
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
CID 18535806
(E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide
CID 87696790

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide?
The IUPAC name of N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide (CID 54204365) is N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide.
What is the SMILES notation for N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide?
The canonical SMILES for N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide is O=C(C=CCSCCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc4cn[nH]c4c3)c2c1.
What is the InChIKey of N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide?
The InChIKey is PRLYQQPWSWFDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2S/c34-25(3-1-13-36-14-2-8-33-9-11-35-12-10-33)30-20-6-7-23-22(15-20)26(28-18-27-23)31-21-5-4-19-17-29-32-24(19)16-21/h1,3-7,15-18H,2,8-14H2,(H,29,32)(H,30,34)(H,27,28,31).
What are the key properties of N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide?
N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide has a molecular weight of 503.63 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-indazol-6-ylamino)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide is sourced from PubChem (CID 54204365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).