N'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide

C25H27ClN6O2 — CID 67601151

IUPACN'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
SMILESCN(C)CCCNC(=O)C=CC(=O)Nc1ccc2ncnc(C3CNc4cc(Cl)ccc43)c2c1
InChIInChI=1S/C25H27ClN6O2/c1-32(2)11-3-10-27-23(33)8-9-24(34)31-17-5-7-21-19(13-17)25(30-15-29-21)20-14-28-22-12-16(26)4-6-18(20)22/h4-9,12-13,15,20,28H,3,10-11,14H2,1-2H3,(H,27,33)(H,31,34)
InChIKeyVFUCLYOOKSQQBP-UHFFFAOYSA-N
MW478.98 g/mol
LogP3.40
Rot. Bonds8

About N'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide

N'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide (PubChem CID 67601151) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is N'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide.

Molecular Properties

Compound NameN'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
PubChem CID67601151
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC NameN'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
SMILESCN(C)CCCNC(=O)C=CC(=O)Nc1ccc2ncnc(C3CNc4cc(Cl)ccc43)c2c1
InChIInChI=1S/C25H27ClN6O2/c1-32(2)11-3-10-27-23(33)8-9-24(34)31-17-5-7-21-19(13-17)25(30-15-29-21)20-14-28-22-12-16(26)4-6-18(20)22/h4-9,12-13,15,20,28H,3,10-11,14H2,1-2H3,(H,27,33)(H,31,34)
InChIKeyVFUCLYOOKSQQBP-UHFFFAOYSA-N
XLogP3.40
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide
CID 67599421
N'-[4-[3-chloro-4-(pyridin-4-ylmethoxy)anilino]quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
CID 54043765
2-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]prop-2-enoic acid
CID 67599287
(E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
CID 18176115
N-[4-(6-bromo-5-fluoro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]but-2-ynamide
CID 67600638
N-[3-[[5-chloro-6-(2,3-dihydro-1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 154592089
N'-[4-[3-chloro-4-(1,3-thiazole-2-carbonyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
CID 54342926
(E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide
CID 18535813
CID 88567720
CID 88567720
N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 68564223
1-N-(4-chlorophenyl)-2-N-[3-(dimethylamino)propyl]cyclopropane-1,2-dicarboxamide
CID 109134057
N-[3-(dimethylamino)propyl]quinazoline-4-carboxamide
CID 110702658

Frequently Asked Questions

What is the IUPAC name of N'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
The IUPAC name of N'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide (CID 67601151) is N'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide.
What is the SMILES notation for N'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
The canonical SMILES for N'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide is CN(C)CCCNC(=O)C=CC(=O)Nc1ccc2ncnc(C3CNc4cc(Cl)ccc43)c2c1.
What is the InChIKey of N'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
The InChIKey is VFUCLYOOKSQQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-32(2)11-3-10-27-23(33)8-9-24(34)31-17-5-7-21-19(13-17)25(30-15-29-21)20-14-28-22-12-16(26)4-6-18(20)22/h4-9,12-13,15,20,28H,3,10-11,14H2,1-2H3,(H,27,33)(H,31,34).
What are the key properties of N'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
N'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide has a molecular weight of 478.98 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(6-chloro-2,3-dihydro-1H-indol-3-yl)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide is sourced from PubChem (CID 67601151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).