1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea

C27H30N8O2 — CID 171481663

IUPAC1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc4[nH]ncc4c3)c2cc1NC(=O)NC1CCN(CC)CC1
InChIInChI=1S/C27H30N8O2/c1-3-35-9-7-19(8-10-35)32-27(36)33-24-12-21-23(13-25(24)37-4-2)29-15-18(14-28)26(21)31-20-5-6-22-17(11-20)16-30-34-22/h5-6,11-13,15-16,19H,3-4,7-10H2,1-2H3,(H,29,31)(H,30,34)(H2,32,33,36)
InChIKeyIZRPDUHRSHFEAT-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.73
Rot. Bonds7

About 1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea

1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea (PubChem CID 171481663) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea
PubChem CID171481663
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Name1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc4[nH]ncc4c3)c2cc1NC(=O)NC1CCN(CC)CC1
InChIInChI=1S/C27H30N8O2/c1-3-35-9-7-19(8-10-35)32-27(36)33-24-12-21-23(13-25(24)37-4-2)29-15-18(14-28)26(21)31-20-5-6-22-17(11-20)16-30-34-22/h5-6,11-13,15-16,19H,3-4,7-10H2,1-2H3,(H,29,31)(H,30,34)(H2,32,33,36)
InChIKeyIZRPDUHRSHFEAT-UHFFFAOYSA-N
XLogP4.73
TPSA130.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea with MolForge

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Related Compounds

7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-4-(1H-indazol-6-ylamino)-6-methoxyquinoline-3-carbonitrile
CID 10161561
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1,2,2-tetraoxodithiolan-3-yl)acetamide
CID 135236959
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide
CID 135236881
N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide
CID 72963993
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59382658
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(dimethylamino)but-2-enamide
CID 141032657
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide
CID 135236491
N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide
CID 175117010
N-[4-[3-chloro-4-[(5-methylpiperazin-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
CID 155109781
N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide
CID 143337939
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
(E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11294236

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea?
The IUPAC name of 1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea (CID 171481663) is 1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea?
The canonical SMILES for 1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea is CCOc1cc2ncc(C#N)c(Nc3ccc4[nH]ncc4c3)c2cc1NC(=O)NC1CCN(CC)CC1.
What is the InChIKey of 1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea?
The InChIKey is IZRPDUHRSHFEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-3-35-9-7-19(8-10-35)32-27(36)33-24-12-21-23(13-25(24)37-4-2)29-15-18(14-28)26(21)31-20-5-6-22-17(11-20)16-30-34-22/h5-6,11-13,15-16,19H,3-4,7-10H2,1-2H3,(H,29,31)(H,30,34)(H2,32,33,36).
What are the key properties of 1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea?
1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea has a molecular weight of 498.59 g/mol, XLogP of 4.73, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-7-ethoxy-4-(1H-indazol-5-ylamino)quinolin-6-yl]-3-(1-ethylpiperidin-4-yl)urea is sourced from PubChem (CID 171481663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).